SciTegic07090714062D 14 15 0 0 0 0 999 V2000 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2832 6.4708 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 2 5 1 0 3 1 1 0 4 3 2 0 5 1 2 0 6 2 2 0 7 4 1 0 8 3 1 0 9 8 1 0 10 14 1 0 11 10 3 0 12 5 1 0 13 6 1 0 14 13 1 0 6 4 1 0 7 9 2 0 M END > 96215 > J. Med. Chem. 45(16)-2002 3381-3393 > CDK2/cyclin A3 > 4.0458 $$$$ SciTegic07090714062D 14 14 0 0 0 0 999 V2000 -1.3039 3.7494 0.0000 C 0 0 -1.3069 6.4502 0.0000 N 0 0 -3.6418 2.3971 0.0000 N 0 0 -2.6031 2.9979 0.0000 C 0 0 -1.3056 5.2502 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 0.0000 -2.7000 0.0000 O 0 0 2 5 3 0 3 4 3 0 4 1 1 0 5 1 1 0 6 1 2 0 7 10 2 0 8 6 1 0 9 11 2 0 10 8 1 0 11 12 1 0 12 8 2 0 13 7 1 0 14 9 1 0 7 9 1 0 M END > 113981 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.1135 $$$$ SciTegic07090714062D 14 15 0 0 0 0 999 V2000 2.5987 -1.5004 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 4.2010 -3.2956 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 0.0000 2.7000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 4.1955 0.2934 0.0000 C 0 0 4.6873 -4.3927 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 12 1 0 10 8 1 0 11 6 1 0 12 11 2 0 13 3 1 0 14 5 1 0 2 5 2 0 8 9 2 0 M END > 128026 > J. Med. Chem. 47(7)-2004 1662-1675 > CDK2/cyclin E > 5.1871 $$$$ SciTegic07090714062D 14 15 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 2.6408 0.8581 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 4.0421 0.6433 0.0000 C 0 0 3.4530 2.0228 0.0000 C 0 0 -3.1255 -2.0835 0.0000 C 0 0 -3.6117 -0.9864 0.0000 O 0 0 -4.0102 -3.2959 0.0000 C 0 0 -5.5026 -3.1369 0.0000 C 0 0 -6.2099 -4.1062 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 6 1 0 9 6 1 0 10 7 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 4 5 1 0 8 9 1 0 M END > 130600 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 6.6498 $$$$ SciTegic07090714062D 15 17 0 0 0 0 999 V2000 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 4.7737 -1.2093 0.0000 F 0 0 -2.5030 -2.5190 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 2 0 6 2 1 0 7 4 1 0 8 3 1 0 9 8 2 0 10 6 2 0 11 10 1 0 12 9 1 0 13 5 1 0 14 10 1 0 15 8 1 0 4 5 1 0 13 12 2 0 11 7 2 0 M END > 136037 > Bioorg. Med. Chem. Lett. 12(7)-2002 1129-1132 > CDK2/cyclin A > 4.5229 $$$$ SciTegic07090714062D 15 17 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 7.0761 0.2776 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 4 1 0 7 2 1 0 8 12 2 0 9 5 1 0 10 6 2 0 11 13 2 0 12 14 1 0 13 7 1 0 14 7 2 0 15 10 1 0 3 5 1 0 15 9 2 0 11 8 1 0 M END > 114009 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.5229 $$$$ SciTegic07090714062D 15 16 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 4.0312 -5.2378 0.0000 N 0 0 5.2447 -3.1359 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 5.4984 -5.5497 0.0000 N 0 0 6.2484 -4.2507 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 7.4419 -4.1252 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 2 1 0 7 3 2 0 8 5 2 0 9 5 1 0 10 7 1 0 11 9 2 0 12 9 1 0 13 12 2 0 14 11 1 0 15 13 1 0 6 7 1 0 15 14 2 0 M END > 130598 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 5.8239 $$$$ SciTegic07090714062D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -6.2395 3.5946 0.0000 F 0 0 2 1 2 0 3 2 1 0 4 6 1 0 5 1 1 0 6 5 2 0 7 4 1 0 8 2 1 0 9 7 2 0 10 7 1 0 11 5 1 0 12 13 1 0 13 10 2 0 14 9 1 0 15 12 1 0 4 3 2 0 12 14 2 0 M END > 113976 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.0937 $$$$ SciTegic07090714062D 16 17 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 2.5972 1.5031 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 2.5951 3.0039 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 4 1 0 7 6 3 0 8 2 1 0 9 4 1 0 10 3 1 0 11 8 1 0 12 11 1 0 13 11 1 0 14 12 1 0 15 13 1 0 16 15 1 0 5 9 2 0 16 14 1 0 M END > 113906 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.9586 $$$$ SciTegic07090714062D 17 19 0 0 0 0 999 V2000 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -3.4962 6.1377 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -1.0692 6.1235 0.0000 C 0 0 -3.0243 7.5615 0.0000 C 0 0 -1.5244 7.5527 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 3 2 0 5 2 2 0 6 1 2 0 7 4 1 0 8 3 1 0 9 8 1 0 10 5 1 0 11 14 1 0 12 6 1 0 13 11 2 0 14 10 1 0 15 11 1 0 16 13 1 0 17 15 1 0 4 5 1 0 7 9 2 0 16 17 1 0 M END > 96227 > J. Med. Chem. 45(16)-2002 3381-3393 > CDK2/cyclin A3 > 4.5086 $$$$ SciTegic07090714062D 17 19 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 2 0 7 3 2 0 8 4 1 0 9 8 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 13 1 0 17 15 1 0 7 5 1 0 6 9 1 0 17 16 1 0 M END > 124950 > J. Med. Chem. 43(15)-2000 2797-2804 > CDK2/cyclin A3 > 4.8861 $$$$ SciTegic07090714062D 17 19 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 3.6113 3.0471 0.0000 N 0 0 3.9698 4.5036 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.8877 5.5424 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.0885 3.6681 0.0000 C 0 0 5.1223 4.8379 0.0000 N 0 0 1.4470 5.1246 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 16 2 0 11 4 1 0 12 9 2 0 13 12 1 0 14 6 2 0 15 8 1 0 16 14 1 0 17 5 1 0 4 3 2 0 10 8 1 0 13 11 2 0 M END > 119463 > Bioorg. Med. Chem. Lett. 13(18)-2003 3021-3026 > CDK2/cyclin A > 5.3979 $$$$ SciTegic07090714062D 17 19 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.2449 4.2986 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 5.7359 4.1352 0.0000 C 0 0 4.7388 1.9224 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 F 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 1 2 0 7 6 1 0 8 7 1 0 9 4 2 0 10 2 2 0 11 8 1 0 12 7 2 0 13 5 2 0 14 12 1 0 15 9 1 0 16 15 2 0 17 15 1 0 3 5 1 0 14 11 2 0 13 16 1 0 M END > 118265 > Bioorg. Med. Chem. Lett. 13(15)-2003 2465-2468 > CDK2 > 6.4202 $$$$ SciTegic07090714062D 17 19 0 0 0 0 999 V2000 4.0312 -5.2378 0.0000 C 0 0 5.4984 -5.5497 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 N 0 0 6.2484 -4.2507 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 6.1088 -6.9207 0.0000 C 0 0 6.0417 -8.3368 0.0000 C 0 0 7.3520 -7.6067 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 3 1 0 7 6 1 0 8 2 1 0 9 8 1 0 10 8 1 0 11 7 2 0 12 7 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 13 1 0 17 15 1 0 4 5 1 0 9 10 1 0 17 16 2 0 M END > 130601 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 6.5376 $$$$ SciTegic07090714062D 17 18 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 N 0 0 1.6281 -2.2462 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -2.5206 5.8834 0.0000 N 0 0 -1.3071 5.0236 0.0000 C 0 0 -0.0936 5.8834 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.0571 7.3100 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -0.0031 2.7742 0.0000 S 0 0 1.7191 -4.5887 0.0000 O 0 0 -1.3040 3.5228 0.0000 C 0 0 -0.1779 -3.7398 0.0000 C 0 0 0.1482 8.2809 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 7 2 0 7 15 1 0 8 7 1 0 9 3 1 0 10 6 1 0 11 4 1 0 12 8 1 0 13 5 1 0 14 11 2 0 15 13 1 0 16 11 1 0 17 12 1 0 5 9 2 0 12 10 2 0 M END > 105402 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 7.0458 $$$$ SciTegic07090714062D 18 19 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 2.6003 1.4978 0.0000 O 0 0 -1.0432 3.5993 0.0000 O 0 0 -2.3383 1.3500 0.0000 N 0 0 0.0000 -2.7000 0.0000 N 0 0 3.8990 0.7455 0.0000 C 0 0 5.2003 1.4932 0.0000 C 0 0 6.4994 0.7433 0.0000 C 0 0 5.2004 2.9933 0.0000 C 0 0 6.4995 3.7433 0.0000 C 0 0 7.7985 1.4933 0.0000 C 0 0 7.7985 2.9933 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 3 2 0 5 2 2 0 6 1 2 0 7 4 1 0 8 3 1 0 9 7 2 0 10 5 1 0 11 6 1 0 12 8 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 14 1 0 18 16 1 0 4 5 1 0 18 17 2 0 M END > 100197 > Bioorg. Med. Chem. Lett. 13(2)-2003 217-222 > CDK2/cyclin A > 4.5686 $$$$ SciTegic07090714062D 18 19 0 0 0 0 999 V2000 4.6332 -7.5468 0.0000 C 0 0 5.1017 -6.1218 0.0000 S 0 0 3.1332 -7.5416 0.0000 N 0 0 5.5071 -8.7638 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 2.6747 -6.1134 0.0000 C 0 0 4.8900 -10.1319 0.0000 C 0 0 5.5899 -11.1066 0.0000 O 0 0 3.8933 -3.7570 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 3.6959 -10.2510 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 3 1 0 7 4 1 0 8 7 2 0 9 5 1 0 10 9 1 0 11 13 1 0 12 7 1 0 13 10 1 0 14 11 2 0 15 11 1 0 16 15 2 0 17 14 1 0 18 16 1 0 5 6 2 0 18 17 2 0 M END > 105396 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 4.9003 $$$$ SciTegic07090714062D 18 20 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.4817 -4.2199 0.0000 O 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 2.9704 -1.9921 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -5.8924 -2.1826 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 2 1 0 7 9 1 0 8 4 2 0 9 1 2 0 10 8 1 0 11 10 1 0 12 3 2 0 13 11 2 0 14 6 2 0 15 8 1 0 16 9 1 0 17 14 1 0 18 11 1 0 7 5 1 0 6 4 1 0 17 15 2 0 M END > 106953 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 4.9586 $$$$ SciTegic07090714062D 18 20 0 0 0 0 999 V2000 -2.5914 -1.4965 0.0000 C 0 0 -2.5914 0.0000 0.0000 N 0 0 -1.2957 -2.2629 0.0000 N 0 0 -3.8950 -2.2406 0.0000 N 0 0 -1.2957 0.7482 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -3.9033 -3.7414 0.0000 C 0 0 -2.8672 -4.3468 0.0000 O 0 0 1.2957 0.7482 0.0000 C 0 0 -5.2067 -4.4854 0.0000 O 0 0 -1.2957 2.2447 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 -5.2133 -5.6854 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 6 2 0 8 4 1 0 9 8 2 0 10 7 1 0 11 8 1 0 12 5 2 0 13 6 1 0 14 12 1 0 15 13 2 0 16 10 1 0 17 15 1 0 18 11 1 0 7 5 1 0 10 17 2 0 14 16 2 0 M END > 113933 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.3575 $$$$ SciTegic07090714062D 18 20 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 -0.9982 -3.0140 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 2.0907 -2.3426 0.0000 N 0 0 -4.6560 0.8780 0.0000 N 0 0 -2.2894 -3.7767 0.0000 C 0 0 0.3086 -3.7509 0.0000 C 0 0 0.3235 -5.2508 0.0000 C 0 0 -2.2745 -5.2767 0.0000 C 0 0 -0.9680 -6.0137 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 6 1 0 6 1 1 0 7 3 1 0 8 7 2 0 9 2 1 0 10 4 1 0 11 7 1 0 12 9 1 0 13 11 1 0 14 10 2 0 15 10 1 0 16 15 2 0 17 14 1 0 18 16 1 0 5 9 2 0 4 8 1 0 18 17 2 0 M END > 114006 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.0867 $$$$ SciTegic07090714062D 18 20 0 0 0 0 999 V2000 5.1017 -6.1218 0.0000 C 0 0 4.6332 -7.5468 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.6747 -6.1134 0.0000 N 0 0 3.1332 -7.5416 0.0000 N 0 0 5.5111 -8.7640 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 6.7688 -9.4183 0.0000 C 0 0 5.4786 -10.1835 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 1 0 9 6 1 0 10 6 1 0 11 8 2 0 12 8 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 14 1 0 18 16 1 0 4 5 1 0 9 10 1 0 18 17 2 0 M END > 130627 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.3188 $$$$ SciTegic07090714062D 19 21 0 0 0 0 999 V2000 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5807 7.5270 0.0000 C 0 0 -4.8851 5.2801 0.0000 C 0 0 -6.1824 6.0333 0.0000 C 0 0 -4.8779 8.2801 0.0000 C 0 0 -6.1787 7.5332 0.0000 C 0 0 2 5 1 0 3 1 1 0 4 3 2 0 5 1 2 0 6 2 2 0 7 4 1 0 8 3 1 0 9 8 1 0 10 5 1 0 11 6 1 0 12 11 1 0 13 14 1 0 14 12 1 0 15 13 1 0 16 13 2 0 17 16 1 0 18 15 2 0 19 17 2 0 4 6 1 0 7 9 2 0 19 18 1 0 M END > 96239 > J. Med. Chem. 45(16)-2002 3381-3393 > CDK2/cyclin A3 > 4.1871 $$$$ SciTegic07090714062D 19 22 0 0 0 0 999 V2000 -1.2274 -0.6045 0.0000 C 0 0 -2.5059 -2.8197 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2990 -3.6889 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -3.7260 -3.6701 0.0000 C 0 0 -1.7736 -5.1118 0.0000 C 0 0 -3.2735 -5.1003 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 -4.8621 -3.2838 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2 3 1 0 3 1 1 0 4 1 1 0 5 1 2 0 6 2 1 0 7 4 1 0 8 5 1 0 9 2 2 0 10 6 2 0 11 9 1 0 12 3 2 0 13 14 2 0 14 5 1 0 15 8 1 0 16 7 1 0 17 9 1 0 18 15 2 0 19 16 2 0 8 7 2 0 12 13 1 0 19 18 1 0 10 11 1 0 M END > 136043 > Bioorg. Med. Chem. Lett. 12(7)-2002 1129-1132 > CDK2/cyclin A > 5.2218 $$$$ SciTegic07090714062D 19 21 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -6.3365 0.7566 0.0000 C 0 0 -5.5732 -0.5347 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -3.5796 7.2269 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 1 0 5 7 2 0 6 13 2 0 7 9 1 0 8 4 1 0 9 1 2 0 10 5 1 0 11 8 1 0 12 8 1 0 13 2 1 0 14 4 2 0 15 3 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 5 2 1 0 11 12 1 0 6 10 1 0 M END > 118171 > Bioorg. Med. Chem. Lett. 13(14)-2003 2405-2408 > CDK2/cyclin E > 5.5686 $$$$ SciTegic07090714062D 19 22 0 0 0 0 999 V2000 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 0.8944 2.4276 0.0000 N 0 0 1.2777 0.9674 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 -3.8351 0.9905 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -5.1898 0.3769 0.0000 N 0 0 -1.2594 -1.9530 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 -3.9649 2.4722 0.0000 C 0 0 -6.1874 1.4970 0.0000 C 0 0 -5.4304 2.7920 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 1.2777 -3.1530 0.0000 F 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 2 2 0 7 3 1 0 8 6 1 0 9 6 1 0 10 8 1 0 11 9 2 0 12 1 2 0 13 7 2 0 14 5 1 0 15 8 2 0 16 10 1 0 17 15 1 0 18 14 2 0 19 13 1 0 3 5 2 0 18 13 1 0 7 11 1 0 17 16 2 0 M END > 118259 > Bioorg. Med. Chem. Lett. 13(15)-2003 2465-2468 > CDK2 > 6.6904 $$$$ SciTegic07090714062D 19 21 0 0 0 0 999 V2000 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.4984 -5.5497 0.0000 C 0 0 5.2447 -3.1359 0.0000 N 0 0 6.2484 -4.2507 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 6.1088 -6.9207 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 6.7880 -8.8722 0.0000 C 0 0 7.4391 -7.5209 0.0000 C 0 0 5.4367 -8.2211 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 1 0 11 8 2 0 12 8 1 0 13 14 1 0 14 12 2 0 15 11 1 0 16 13 1 0 17 19 1 0 18 10 1 0 19 10 1 0 4 5 1 0 17 18 1 0 13 15 2 0 M END > 130616 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.0458 $$$$ SciTegic07090714062D 20 22 0 0 0 0 999 V2000 5.1017 -6.1218 0.0000 N 0 0 4.6332 -7.5468 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.1332 -7.5416 0.0000 S 0 0 5.5111 -8.7640 0.0000 C 0 0 2.6747 -6.1134 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 6.9900 -8.8668 0.0000 S 0 0 1.5548 -3.6021 0.0000 O 0 0 4.9165 -10.1283 0.0000 C 0 0 7.3355 -10.3265 0.0000 C 0 0 6.0540 -11.1061 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 2 1 0 8 3 2 0 9 10 1 0 10 5 1 0 11 7 1 0 12 5 2 0 13 7 2 0 14 11 1 0 15 13 1 0 16 19 1 0 17 9 1 0 18 9 1 0 19 18 1 0 20 17 1 0 8 6 1 0 15 14 2 0 16 20 1 0 M END > 120567 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 5.0000 $$$$ SciTegic07090714062D 20 23 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 5.2178 -5.2663 0.0000 C 0 0 3.7930 -5.7355 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.7580 2.9756 0.0000 O 0 0 4.4530 -2.0330 0.0000 O 0 0 -4.9669 0.8711 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -5.2259 3.2843 0.0000 C 0 0 -5.9730 1.9836 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 4 1 0 7 3 1 0 8 6 1 0 9 12 1 0 10 8 1 0 11 8 1 0 12 18 2 0 13 3 2 0 14 7 2 0 15 9 1 0 16 6 2 0 17 9 2 0 18 13 1 0 19 15 1 0 20 17 1 0 5 7 1 0 14 12 1 0 10 11 1 0 20 19 2 0 M END > 119615 > Bioorg. Med. Chem. Lett. 13(18)-2003 3059-3062 > CDK2/cyclin A > 6.2000 $$$$ SciTegic07090714062D 20 22 0 0 0 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 -6.4965 3.0203 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -7.5317 3.6272 0.0000 O 0 0 2 1 1 0 3 6 1 0 4 2 1 0 5 1 2 0 6 5 1 0 7 1 1 0 8 5 1 0 9 7 2 0 10 3 1 0 11 9 1 0 12 2 2 0 13 10 2 0 14 10 1 0 15 7 1 0 16 18 1 0 17 13 1 0 18 14 2 0 19 11 1 0 20 16 1 0 3 4 2 0 11 8 2 0 17 16 2 0 M END > 113984 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.2218 $$$$ SciTegic07090714062D 20 23 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 4.4050 -2.8886 0.0000 C 0 0 3.1160 -3.6558 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.4817 -4.2199 0.0000 O 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -5.8924 -2.1826 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 2 0 6 3 1 0 7 2 1 0 8 4 1 0 9 6 2 0 10 4 1 0 11 9 1 0 12 10 1 0 13 10 1 0 14 11 1 0 15 3 2 0 16 14 2 0 17 7 2 0 18 9 1 0 19 17 1 0 20 14 1 0 8 5 1 0 7 6 1 0 12 13 1 0 19 18 2 0 M END > 106957 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 6.3188 $$$$ SciTegic07090714062D 20 22 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2995 2.9981 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 -6.5125 1.4901 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 2.3396 3.5967 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 2 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 11 1 0 10 4 1 0 11 6 2 0 12 5 2 0 13 2 1 0 14 10 1 0 15 14 2 0 16 14 1 0 17 13 1 0 18 16 2 0 19 15 1 0 20 18 1 0 9 4 2 0 8 5 1 0 20 19 2 0 M END > 75393 > J. Med. Chem. 43(24)-2000 4606-4616 > CDK2 > 6.3872 $$$$ SciTegic07090714062D 20 22 0 0 0 0 999 V2000 2.5987 1.5004 0.0000 C 0 0 4.9530 1.9978 0.0000 N 0 0 3.9511 0.8815 0.0000 C 0 0 2.7342 2.9815 0.0000 S 0 0 1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 4.2010 3.2957 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -0.0031 -3.0008 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 4.1955 -0.2933 0.0000 C 0 0 4.6873 4.3927 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 1 1 0 5 8 2 0 6 5 1 0 7 4 1 0 8 1 1 0 9 12 1 0 10 6 1 0 11 8 1 0 12 11 2 0 13 10 1 0 14 3 1 0 15 7 1 0 16 13 2 0 17 13 1 0 18 17 2 0 19 16 1 0 20 18 1 0 2 7 2 0 6 9 2 0 20 19 2 0 M END > 128029 > J. Med. Chem. 47(7)-2004 1662-1675 > CDK2/cyclin E > 7.0969 $$$$ SciTegic07090714062D 20 22 0 0 0 0 999 V2000 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.4984 -5.5497 0.0000 C 0 0 5.2447 -3.1359 0.0000 N 0 0 6.2484 -4.2507 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 6.1088 -6.9207 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 7.5355 -7.3238 0.0000 C 0 0 5.2478 -8.1345 0.0000 C 0 0 7.5751 -8.8233 0.0000 C 0 0 6.1612 -9.3243 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 1 0 11 8 2 0 12 8 1 0 13 14 1 0 14 12 2 0 15 11 1 0 16 13 1 0 17 10 1 0 18 10 1 0 19 17 1 0 20 18 1 0 4 5 1 0 20 19 1 0 13 15 2 0 M END > 130617 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.3010 $$$$ SciTegic07090714062D 21 23 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 4.0312 -5.2378 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8982 -0.7550 0.0000 C 0 0 5.2447 -3.1359 0.0000 S 0 0 0.0000 1.5000 0.0000 C 0 0 5.2494 -1.3765 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0367 0.7258 0.0000 C 0 0 6.2484 -4.2507 0.0000 C 0 0 6.2536 -0.2622 0.0000 C 0 0 5.5041 1.0371 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2 1 1 0 3 6 1 0 4 1 2 0 5 3 2 0 6 2 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 7 1 0 11 5 1 0 12 7 2 0 13 8 1 0 14 10 1 0 15 12 1 0 16 4 1 0 17 1 1 0 18 9 1 0 19 18 1 0 20 21 1 0 21 17 2 0 20 9 2 0 14 15 2 0 13 11 2 0 M END > 113997 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 4.0132 $$$$ SciTegic07090714062D 21 22 0 0 0 0 999 V2000 5.3273 -7.4917 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 8.8996 -9.3258 0.0000 S 0 0 6.7945 -7.8036 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 7.4067 -9.1711 0.0000 C 0 0 7.5445 -6.5046 0.0000 S 0 0 6.5408 -5.3899 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 9.3899 -10.4210 0.0000 O 0 0 9.6032 -8.3537 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 10.0932 -9.4489 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 7 1 0 4 1 2 0 5 2 1 0 6 5 1 0 7 4 1 0 8 4 1 0 9 2 2 0 10 6 1 0 11 3 2 0 12 3 2 0 13 6 2 0 14 10 1 0 15 3 1 0 16 14 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 17 1 0 21 19 1 0 9 8 1 0 21 20 2 0 M END > 120577 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.0458 $$$$ SciTegic07090714062D 21 22 0 0 0 0 999 V2000 3.8056 -3.8679 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 4.2111 -6.5099 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 3.5939 -7.8779 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.3998 -7.9971 0.0000 O 0 0 4.4693 -9.0970 0.0000 N 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -2.7000 0.0000 Cl 0 0 3.8521 -10.4651 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 4.7275 -11.6841 0.0000 C 0 0 4.2341 -12.7780 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 9 1 0 6 4 1 0 7 3 1 0 8 2 2 0 9 3 1 0 10 5 2 0 11 5 1 0 12 6 2 0 13 6 1 0 14 10 1 0 15 11 1 0 16 13 1 0 17 19 1 0 18 10 1 0 19 11 2 0 20 16 1 0 21 20 1 0 8 7 1 0 17 18 2 0 M END > 120569 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.6990 $$$$ SciTegic07090714062D 21 23 0 0 0 0 999 V2000 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -0.9971 3.0138 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2901 5.2700 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.5873 6.0231 0.0000 C 0 0 -3.5845 7.2231 0.0000 Br 0 0 -4.9364 -4.9369 0.0000 O 0 0 -4.8917 3.7761 0.0000 C 0 0 -3.5944 3.0231 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.8881 5.2761 0.0000 C 0 0 -4.9300 -3.7369 0.0000 C 0 0 2 1 1 0 3 4 2 0 4 5 1 0 5 1 2 0 6 2 2 0 7 10 2 0 8 4 1 0 9 1 1 0 10 5 1 0 11 9 1 0 12 11 2 0 13 6 1 0 14 12 1 0 15 14 1 0 16 21 1 0 17 18 2 0 18 11 1 0 19 13 1 0 20 17 1 0 21 19 1 0 3 6 1 0 7 8 1 0 20 14 2 0 M END > 122012 > Eur. J. Med. Chem. 38(5)-2003 525-532 > CDK2/cyclin A > 5.0915 $$$$ SciTegic07090714062D 21 23 0 0 0 0 999 V2000 5.1017 -6.1219 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 4.6332 -7.5468 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.1332 -7.5416 0.0000 S 0 0 2.6747 -6.1134 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.5548 -3.6021 0.0000 O 0 0 5.5111 -8.7640 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 5.0018 -10.1696 0.0000 C 0 0 6.9887 -8.4956 0.0000 C 0 0 7.9552 -9.6427 0.0000 C 0 0 5.9683 -11.3167 0.0000 C 0 0 7.4450 -11.0533 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 4 1 0 6 3 1 0 7 2 2 0 8 9 1 0 9 5 1 0 10 5 2 0 11 3 1 0 12 15 1 0 13 8 1 0 14 8 1 0 15 14 1 0 16 13 1 0 17 11 2 0 18 11 1 0 19 18 2 0 20 17 1 0 21 19 1 0 7 6 1 0 21 20 2 0 12 16 1 0 M END > 120562 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 5.2218 $$$$ SciTegic07090714062D 21 24 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.2688 -1.0186 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.6810 1.1807 0.0000 N 0 0 4.6409 -2.1947 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 4.7114 -4.7918 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 5.4995 -6.0691 0.0000 O 0 0 -4.1672 0.0000 0.0000 C 0 0 6.6990 -6.0348 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 1 2 0 6 5 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 3 2 0 11 14 1 0 12 9 2 0 13 9 1 0 14 7 2 0 15 16 1 0 16 13 2 0 17 12 1 0 18 8 2 0 19 15 1 0 20 18 1 0 21 19 1 0 6 4 1 0 7 8 1 0 15 17 2 0 11 20 2 0 M END > 106901 > J. Med. Chem. 45(24)-2002 5224-5232 > CDK2/cyclin E > 5.3279 $$$$ SciTegic07090714062D 21 23 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -3.3243 5.8754 0.0000 O 0 0 -6.2219 1.4621 0.0000 C 0 0 -4.9001 -0.7745 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -7.5133 0.6990 0.0000 C 0 0 -6.1914 -1.5377 0.0000 C 0 0 -7.4980 -0.8010 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 1 0 5 7 2 0 6 10 2 0 7 8 1 0 8 1 2 0 9 5 1 0 10 2 1 0 11 4 2 0 12 4 1 0 13 3 1 0 14 18 1 0 15 12 1 0 16 12 2 0 17 13 1 0 18 17 1 0 19 15 2 0 20 16 1 0 21 20 2 0 5 2 1 0 6 9 1 0 19 21 1 0 M END > 102424 > Bioorg. Med. Chem. Lett. 13(06)-2003 1133-1136 > CDK2/cyclin A > 5.4318 $$$$ SciTegic07090714062D 21 22 0 0 0 0 999 V2000 5.1873 -7.5117 0.0000 C 0 0 6.3978 -8.3758 0.0000 S 0 0 3.9707 -8.3673 0.0000 N 0 0 5.9293 -9.8007 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 4.4293 -9.7955 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.8509 -5.8560 0.0000 N 0 0 1.5548 -3.6021 0.0000 O 0 0 6.6313 -10.7740 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.7206 -10.7639 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 6 1 0 6 1 1 0 7 3 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 5 2 0 12 9 2 0 13 4 1 0 14 10 1 0 15 19 2 0 16 15 1 0 17 14 1 0 18 14 2 0 19 18 1 0 20 17 2 0 21 7 1 0 7 4 2 0 15 20 1 0 M END > 113944 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.5376 $$$$ SciTegic07090714062D 21 23 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -6.2729 1.3327 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -5.0380 -0.7567 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 -7.2652 0.2078 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -6.5020 -1.0835 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -3.5796 7.2269 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 8 2 0 7 13 2 0 8 10 1 0 9 5 2 0 10 1 2 0 11 6 1 0 12 5 1 0 13 2 1 0 14 9 1 0 15 4 2 0 16 12 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 6 2 1 0 7 11 1 0 14 16 2 0 M END > 118177 > Bioorg. Med. Chem. Lett. 13(14)-2003 2405-2408 > CDK2/cyclin E > 6.6778 $$$$ SciTegic07090714062D 21 24 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 5.2178 -5.2663 0.0000 C 0 0 3.7930 -5.7355 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 -4.9210 -3.7422 0.0000 N 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 1 1 0 6 3 1 0 7 5 1 0 8 4 2 0 9 12 2 0 10 2 2 0 11 7 1 0 12 10 1 0 13 11 1 0 14 11 1 0 15 12 1 0 16 7 2 0 17 18 2 0 18 15 1 0 19 15 2 0 20 21 2 0 21 19 1 0 6 4 1 0 13 14 1 0 8 9 1 0 20 17 1 0 M END > 103768 > Bioorg. Med. Chem. Lett. 13(9)-2003 1577-1580 > CDK2/cyclin A > 8.3010 $$$$ SciTegic07090714062D 22 24 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 5.2494 -1.3765 0.0000 O 0 0 3.8934 -5.2570 0.0000 N 0 0 5.1925 -3.0070 0.0000 N 0 0 4.0367 0.7258 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 6.2536 -0.2622 0.0000 C 0 0 5.5041 1.0371 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.0432 3.5993 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 6 1 0 5 2 1 0 6 2 1 0 7 5 1 0 8 4 2 0 9 4 1 0 10 5 2 0 11 3 2 0 12 7 1 0 13 10 1 0 14 3 1 0 15 1 2 0 16 11 1 0 17 18 1 0 18 9 2 0 19 8 1 0 20 15 1 0 21 20 2 0 22 16 1 0 11 21 1 0 13 12 2 0 17 19 2 0 M END > 113940 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 3.0000 $$$$ SciTegic07090714062D 22 24 0 0 0 0 999 V2000 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 6.4437 -1.8466 0.0000 N 0 0 2.7343 -2.9815 0.0000 S 0 0 7.3221 -3.0635 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 8.8153 -2.9121 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 6.8304 -4.1581 0.0000 O 0 0 9.6938 -4.1290 0.0000 O 0 0 11.1870 -3.9775 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 12.0668 -5.1925 0.0000 C 0 0 11.7994 -2.6082 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 13.2914 -2.4538 0.0000 C 0 0 13.5588 -5.0381 0.0000 C 0 0 14.1711 -3.6688 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 3 1 0 6 4 1 0 7 2 2 0 8 6 1 0 9 3 1 0 10 6 2 0 11 8 1 0 12 11 1 0 13 9 2 0 14 9 1 0 15 12 2 0 16 12 1 0 17 14 2 0 18 13 1 0 19 16 2 0 20 15 1 0 21 19 1 0 22 17 1 0 7 5 1 0 22 18 2 0 21 20 2 0 M END > 120578 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.4559 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 -6.2219 1.4621 0.0000 N 0 0 -7.5133 0.6990 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -7.4980 -0.8010 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -4.9001 -0.7745 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -8.8221 1.4334 0.0000 N 0 0 -11.4219 1.4024 0.0000 C 0 0 -6.1914 -1.5377 0.0000 C 0 0 -12.8422 1.3424 0.0000 C 0 0 -12.1054 2.6489 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -10.1131 0.6680 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -6.1792 -2.7376 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 17 2 0 5 2 2 0 6 16 1 0 7 9 1 0 8 3 1 0 9 19 1 0 10 3 1 0 11 2 1 0 12 20 1 0 13 8 2 0 14 12 1 0 15 12 1 0 16 18 2 0 17 6 1 0 18 10 1 0 19 21 2 0 20 11 1 0 21 18 1 0 22 13 1 0 13 5 1 0 15 14 1 0 9 6 2 0 7 4 1 0 M END > 113903 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.3872 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 -0.5831 -0.6682 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -2.0045 1.2999 0.0000 S 0 0 0.7168 1.5915 0.0000 N 0 0 1.9924 0.8382 0.0000 C 0 0 0.7229 -2.9221 0.0000 C 0 0 -4.3776 0.0850 0.0000 C 0 0 -5.5776 0.0850 0.0000 N 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 N 0 0 1.9349 -3.7838 0.0000 S 0 0 3.3044 1.5915 0.0000 C 0 0 -0.4922 -3.7798 0.0000 C 0 0 1.4690 -5.2096 0.0000 C 0 0 -2.3778 -2.2703 0.0000 N 0 0 -0.0310 -5.2071 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 -1.2674 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 2 1 0 8 2 1 0 9 4 1 0 10 3 1 0 11 5 1 0 12 11 3 0 13 4 1 0 14 13 1 0 15 10 1 0 16 9 1 0 17 10 2 0 18 15 1 0 19 6 1 0 20 17 1 0 21 14 1 0 22 14 1 0 5 7 1 0 8 9 2 0 18 20 2 0 16 21 1 0 M END > 113932 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.0066 $$$$ SciTegic07090714062D 22 24 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 4.7123 9.5337 0.0000 O 0 0 6.6878 8.8884 0.0000 O 0 0 3.6500 2.9355 0.0000 N 0 0 3.7889 0.0269 0.0000 O 0 0 5.8863 9.7813 0.0000 N 0 0 6.0509 6.0979 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 8 1 0 3 1 1 0 4 3 1 0 5 1 2 0 6 1 1 0 7 6 1 0 8 15 2 0 9 2 2 0 10 2 2 0 11 5 1 0 12 3 2 0 13 2 1 0 14 17 2 0 15 18 1 0 16 11 1 0 17 16 1 0 18 16 2 0 19 6 2 0 20 7 2 0 21 19 1 0 22 21 2 0 4 7 1 0 22 20 1 0 8 14 1 0 M END > 90618 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 6.1612 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 4.7165 -1.9222 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 6.0283 -2.6552 0.0000 N 0 0 4.2488 -4.2866 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 5.7345 -4.1193 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 3.6328 -5.6586 0.0000 C 0 0 4.5671 -0.7316 0.0000 O 0 0 -0.9991 2.7132 0.0000 O 0 0 6.6402 -5.3200 0.0000 C 0 0 4.5406 -6.8774 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.0262 -6.7101 0.0000 C 0 0 4.0631 -7.9783 0.0000 Br 0 0 2 6 2 0 3 5 2 0 4 2 1 0 5 1 1 0 6 3 1 0 7 4 1 0 8 2 1 0 9 1 2 0 10 9 1 0 11 1 1 0 12 8 1 0 13 11 1 0 14 8 2 0 15 4 2 0 16 11 2 0 17 12 2 0 18 14 1 0 19 5 1 0 20 13 1 0 21 18 2 0 22 18 1 0 10 3 1 0 20 19 1 0 7 12 1 0 17 21 1 0 M END > 104511 > Bioorg. Med. Chem. Lett. 13(11)-2003 1939-1942 > CDK2/cyclin A > 6.2757 $$$$ SciTegic07090714062D 22 24 0 0 0 0 999 V2000 10.7432 0.6696 0.0000 C 0 0 9.2765 0.9838 0.0000 S 0 0 10.8977 -0.8224 0.0000 N 0 0 11.8603 1.6681 0.0000 N 0 0 4.2010 -3.2956 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 8.5462 -0.3118 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 9.5264 -1.4304 0.0000 C 0 0 13.2862 1.2000 0.0000 C 0 0 7.0537 -0.4695 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 14.1809 1.9997 0.0000 O 0 0 6.4430 -1.8404 0.0000 C 0 0 13.5318 0.0254 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 10 2 0 6 8 1 0 7 2 1 0 8 10 1 0 9 5 1 0 10 16 1 0 11 3 1 0 12 4 1 0 13 7 1 0 14 6 1 0 15 12 2 0 16 13 1 0 17 12 1 0 18 14 2 0 19 14 1 0 20 19 2 0 21 18 1 0 22 20 1 0 7 11 2 0 6 9 2 0 22 21 2 0 M END > 105406 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 6.4559 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 -9.1644 1.3568 0.0000 C 0 0 -10.1643 0.2387 0.0000 C 0 0 -7.8109 0.7403 0.0000 C 0 0 -7.9438 -0.7410 0.0000 N 0 0 -9.4100 -1.0578 0.0000 N 0 0 -11.6574 0.3906 0.0000 C 0 0 -6.5121 1.4924 0.0000 N 0 0 -5.2109 0.7445 0.0000 C 0 0 -12.8527 1.1527 0.0000 C 0 0 -12.8706 -0.3472 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2090 -0.4555 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 1 0 9 6 1 0 10 6 1 0 11 12 2 0 12 14 1 0 13 8 2 0 14 15 1 0 15 8 1 0 16 17 2 0 17 18 1 0 18 14 2 0 19 11 1 0 20 16 1 0 21 19 2 0 22 20 2 0 5 4 1 0 10 9 1 0 11 16 1 0 21 22 1 0 M END > 150946 > J. Med. Chem. 48(8)-2005 2944-2956 > CDK2/cyclin A > 6.5436 $$$$ SciTegic07090714062D 22 24 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.5643 -3.1717 0.0000 C 0 0 1.2071 -3.7498 0.0000 O 0 0 3.4539 -4.6676 0.0000 C 0 0 1.9971 -5.0249 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 3.3556 2.8737 0.0000 O 0 0 4.5805 -2.5334 0.0000 O 0 0 1.3808 3.5211 0.0000 N 0 0 -0.9991 2.7132 0.0000 N 0 0 4.3702 -5.4425 0.0000 O 0 0 1.4276 -6.4107 0.0000 C 0 0 0.2385 -6.5715 0.0000 O 0 0 2 6 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 1 1 0 7 3 1 0 8 3 1 0 9 7 1 0 10 8 1 0 11 2 1 0 12 4 1 0 13 5 1 0 14 15 1 0 15 12 2 0 16 11 2 0 17 7 1 0 18 11 1 0 19 13 1 0 20 9 1 0 21 10 1 0 22 21 1 0 5 2 1 0 9 10 1 0 14 13 2 0 M END > 113959 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.6655 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 7.0791 -0.1803 0.0000 N 0 0 1.8565 -5.2005 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 1.1290 -6.1548 0.0000 Cl 0 0 4.2537 -4.1987 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 2 1 0 7 4 2 0 8 5 2 0 9 1 1 0 10 6 2 0 11 19 2 0 12 10 1 0 13 6 1 0 14 12 1 0 15 13 2 0 16 7 1 0 17 8 1 0 18 20 2 0 19 21 1 0 20 9 1 0 21 9 2 0 22 15 1 0 4 5 1 0 11 18 1 0 16 17 2 0 22 12 2 0 M END > 114010 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.7447 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 4.6255 -2.3371 0.0000 S 0 0 -5.0987 -3.0827 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 2.5536 -3.6012 0.0000 C 0 0 4.9728 -3.7963 0.0000 C 0 0 3.6923 -4.5776 0.0000 C 0 0 -5.4817 -4.2199 0.0000 O 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -5.8924 -2.1826 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 2 0 6 4 1 0 7 3 1 0 8 2 1 0 9 6 2 0 10 3 1 0 11 9 1 0 12 10 1 0 13 11 1 0 14 4 2 0 15 10 2 0 16 12 1 0 17 15 1 0 18 13 2 0 19 8 2 0 20 9 1 0 21 19 1 0 22 13 1 0 7 5 1 0 8 6 1 0 16 17 2 0 21 20 2 0 M END > 106976 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 6.7447 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 2.1855 -2.6254 0.0000 N 0 0 -1.0028 1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 5.2178 -5.2663 0.0000 C 0 0 3.7930 -5.7355 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -4.9210 3.7422 0.0000 C 0 0 -4.9237 4.9422 0.0000 O 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -6.2184 2.9893 0.0000 C 0 0 2 3 1 0 3 1 1 0 4 1 2 0 5 1 1 0 6 2 2 0 7 4 1 0 8 5 1 0 9 8 1 0 10 16 2 0 11 9 1 0 12 9 1 0 13 3 2 0 14 10 1 0 15 8 2 0 16 13 1 0 17 14 2 0 18 17 1 0 19 18 1 0 20 14 1 0 21 20 2 0 22 21 1 0 7 2 1 0 11 12 1 0 6 10 1 0 22 18 2 0 M END > 119598 > Bioorg. Med. Chem. Lett. 13(18)-2003 3059-3062 > CDK2/cyclin A > 7.2076 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 -4.0118 7.4927 0.0000 C 0 0 -5.4782 7.8082 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -5.2305 5.3938 0.0000 N 0 0 -6.2314 6.5110 0.0000 N 0 0 -6.0852 9.1807 0.0000 C 0 0 -2.5812 5.2552 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -6.0146 10.5965 0.0000 C 0 0 -7.3267 9.8697 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.6288 3.1588 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 1 0 9 6 1 0 10 6 1 0 11 12 1 0 12 8 1 0 13 11 1 0 14 8 2 0 15 13 1 0 16 11 2 0 17 16 1 0 18 13 2 0 19 17 2 0 20 15 2 0 21 18 1 0 22 21 2 0 4 5 1 0 9 10 1 0 19 15 1 0 22 20 1 0 M END > 130639 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.4202 $$$$ SciTegic07090714062D 22 25 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6221 -3.0405 0.0000 N 0 0 3.9838 -4.4963 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 2.9039 -5.5373 0.0000 N 0 0 5.4253 -4.9141 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.1007 -3.6669 0.0000 C 0 0 1.4624 -5.1227 0.0000 C 0 0 5.7851 -6.3712 0.0000 C 0 0 7.2252 -6.7909 0.0000 C 0 0 4.7016 -7.4086 0.0000 C 0 0 5.0583 -8.8656 0.0000 C 0 0 7.5818 -8.2479 0.0000 C 0 0 6.4984 -9.2852 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 5 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 16 2 0 11 8 1 0 12 3 1 0 13 14 1 0 14 12 2 0 15 6 2 0 16 15 1 0 17 11 1 0 18 17 2 0 19 17 1 0 20 19 2 0 21 18 1 0 22 20 1 0 4 2 1 0 10 8 1 0 13 9 2 0 22 21 2 0 M END > 132218 > J. Med. Chem. 47(19)-2004 4716-4730 > CDK2 > 8.3010 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 5.1017 -6.1219 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 4.6332 -7.5468 0.0000 C 0 0 3.1332 -7.5416 0.0000 S 0 0 1.2990 -0.7500 0.0000 N 0 0 2.6747 -6.1134 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.5548 -3.6021 0.0000 O 0 0 4.8900 -10.1319 0.0000 S 0 0 -1.2990 0.7500 0.0000 O 0 0 5.5071 -8.7638 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.7654 -11.3509 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 5.1505 -12.7192 0.0000 C 0 0 7.2578 -11.1994 0.0000 C 0 0 8.1352 -12.4161 0.0000 C 0 0 6.0279 -13.9358 0.0000 C 0 0 7.5202 -13.7842 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 2 0 6 5 1 0 7 9 1 0 8 2 2 0 9 4 1 0 10 4 2 0 11 13 1 0 12 18 1 0 13 5 1 0 14 7 1 0 15 7 1 0 16 11 1 0 17 14 1 0 18 15 1 0 19 16 2 0 20 16 1 0 21 20 2 0 22 19 1 0 23 21 1 0 8 6 1 0 23 22 2 0 12 17 1 0 M END > 120556 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.5229 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 3.8056 -3.8679 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 4.2111 -6.5099 0.0000 N 0 0 3.5939 -7.8779 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 1.8372 -5.2877 0.0000 C 0 0 4.4693 -9.0970 0.0000 N 0 0 3.8521 -10.4651 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.3998 -7.9971 0.0000 O 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -2.7000 0.0000 Cl 0 0 4.6021 -11.7494 0.0000 C 0 0 2.3918 -10.7468 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.5906 -12.8571 0.0000 C 0 0 2.2246 -12.2375 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 2 0 6 11 1 0 7 5 1 0 8 2 2 0 9 4 1 0 10 9 1 0 11 5 1 0 12 6 2 0 13 6 1 0 14 4 2 0 15 12 1 0 16 13 1 0 17 10 1 0 18 10 1 0 19 20 1 0 20 13 2 0 21 12 1 0 22 17 1 0 23 18 1 0 8 7 1 0 19 21 2 0 22 23 1 0 M END > 120542 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.6990 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -4.9153 0.7255 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -6.2216 1.4644 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -7.5156 0.7056 0.0000 C 0 0 -6.2319 2.9644 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -3.5796 7.2269 0.0000 C 0 0 -7.5360 3.7055 0.0000 C 0 0 -8.8197 1.4467 0.0000 C 0 0 -8.8299 2.9467 0.0000 C 0 0 2 4 2 0 3 1 1 0 4 1 1 0 5 7 2 0 6 11 2 0 7 8 1 0 8 1 2 0 9 5 1 0 10 3 1 0 11 2 1 0 12 3 2 0 13 4 1 0 14 10 1 0 15 13 1 0 16 14 2 0 17 14 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 17 2 0 22 16 1 0 23 21 1 0 5 2 1 0 6 9 1 0 23 22 2 0 M END > 118178 > Bioorg. Med. Chem. Lett. 13(14)-2003 2405-2408 > CDK2/cyclin E > 4.7212 $$$$ SciTegic07090714062D 23 26 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -5.2109 0.7445 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 -6.5125 1.4901 0.0000 N 0 0 3.6321 1.3486 0.0000 O 0 0 -7.8091 0.7359 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 2.5085 3.8599 0.0000 C 0 0 0.0815 3.8559 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 0.5427 5.2832 0.0000 C 0 0 2.0427 5.2857 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 1 1 0 6 2 1 0 7 4 1 0 8 5 1 0 9 8 2 0 10 12 1 0 11 7 1 0 12 5 2 0 13 2 1 0 14 11 1 0 15 6 2 0 16 14 2 0 17 11 2 0 18 13 1 0 19 13 1 0 20 21 2 0 21 17 1 0 22 19 1 0 23 18 1 0 10 4 2 0 6 9 1 0 22 23 1 0 16 20 1 0 M END > 150236 > J. Med. Chem. 48(7)-2005 2388-2406 > CDK2/cyclin A > 5.3002 $$$$ SciTegic07090714062D 23 26 0 0 0 0 999 V2000 0.0000 -1.5555 0.0000 N 0 0 -2.3471 -0.6805 0.0000 C 0 0 -0.9027 -0.2778 0.0000 C 0 0 -1.0416 -2.7220 0.0000 C 0 0 -2.3887 -2.1665 0.0000 N 0 0 -3.4303 0.3889 0.0000 C 0 0 -3.0415 1.8471 0.0000 C 0 0 -1.5832 2.2082 0.0000 C 0 0 -0.5416 1.1527 0.0000 C 0 0 -4.0970 2.9026 0.0000 C 0 0 -5.5413 2.5415 0.0000 N 0 0 -0.7287 -4.1874 0.0000 C 0 0 0.8888 1.5138 0.0000 C 0 0 -4.8608 0.0417 0.0000 C 0 0 -5.9163 1.0971 0.0000 C 0 0 -1.2360 3.6525 0.0000 C 0 0 -3.7766 4.0590 0.0000 O 0 0 0.1944 4.0414 0.0000 C 0 0 1.3055 2.9581 0.0000 C 0 0 0.4956 5.2030 0.0000 F 0 0 0.4126 -4.5583 0.0000 C 0 0 -1.6203 -4.9906 0.0000 C 0 0 -0.4791 -5.3612 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 2 0 5 4 1 0 6 2 1 0 7 8 1 0 8 9 1 0 9 3 1 0 10 7 1 0 11 10 1 0 12 4 1 0 13 9 2 0 14 6 1 0 15 14 2 0 16 8 2 0 17 10 2 0 18 19 2 0 19 13 1 0 20 18 1 0 21 12 1 0 22 12 1 0 23 12 1 0 2 5 1 0 6 7 2 0 18 16 1 0 11 15 1 0 M END > 136105 > Bioorg. Med. Chem. Lett. 12(8)-2002 1219-1223 > CDK2/cyclin E > 5.4815 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -4.9300 -3.7369 0.0000 C 0 0 -5.9801 -5.8328 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9380 -5.2378 0.0000 C 0 0 3.3606 -2.8684 0.0000 C 0 0 1.3877 -3.5218 0.0000 C 0 0 -2.4279 5.2511 0.0000 C 0 0 -3.6464 3.1521 0.0000 C 0 0 -3.8944 5.5664 0.0000 C 0 0 -4.6474 4.2692 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 1 2 0 6 2 1 0 7 9 2 0 8 3 1 0 9 5 1 0 10 4 1 0 11 3 1 0 12 9 1 0 13 10 1 0 14 16 1 0 15 17 1 0 16 12 1 0 17 14 1 0 18 11 1 0 19 11 1 0 20 13 1 0 21 13 1 0 22 20 1 0 23 21 1 0 6 8 2 0 7 4 1 0 22 23 1 0 M END > 73933 > J. Med. Chem. 43(13)-2000 2506-2513 > CDK2 > 6.0458 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 2.5988 -1.5004 0.0000 S 0 0 -1.4470 5.2297 0.0000 C 0 0 -3.6607 4.2349 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.9153 5.5365 0.0000 C 0 0 -2.6532 3.1236 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -3.5304 6.9054 0.0000 C 0 0 3.6377 -2.1009 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -5.0024 7.1671 0.0000 C 0 0 -2.5592 8.0507 0.0000 C 0 0 -4.5461 9.7248 0.0000 C 0 0 -3.0694 9.4613 0.0000 C 0 0 -5.5126 8.5777 0.0000 C 0 0 -4.9542 10.8532 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 4 2 0 3 6 1 0 4 8 1 0 5 2 1 0 6 4 1 0 7 1 1 0 8 14 1 0 9 7 1 0 10 1 2 0 11 1 2 0 12 5 1 0 13 1 1 0 14 9 2 0 15 12 2 0 16 12 1 0 17 18 1 0 18 16 2 0 19 15 1 0 20 17 1 0 21 7 2 0 22 21 1 0 23 22 2 0 14 23 1 0 5 3 2 0 17 19 2 0 M END > 119354 > Bioorg. Med. Chem. Lett. 13(18)-2003 2985-2988 > CDK2/cyclin A > 6.0600 $$$$ SciTegic07090714062D 23 25 0 0 0 0 999 V2000 8.5353 -8.9834 0.0000 C 0 0 8.0767 -7.5553 0.0000 S 0 0 7.3188 -9.8609 0.0000 N 0 0 9.9577 -9.4543 0.0000 N 0 0 6.5895 -7.5678 0.0000 C 0 0 1.8372 -5.2877 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 3.8056 -3.8679 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 6.1083 -8.9751 0.0000 C 0 0 1.3786 -3.8595 0.0000 C 0 0 10.2625 -10.9238 0.0000 C 0 0 5.7090 -6.3524 0.0000 S 0 0 11.4017 -11.3010 0.0000 O 0 0 4.2161 -6.5062 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 9.3666 -11.7221 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 7 2 0 7 15 1 0 8 7 1 0 9 8 1 0 10 3 1 0 11 6 1 0 12 4 1 0 13 5 1 0 14 12 2 0 15 13 1 0 16 9 1 0 17 16 1 0 18 12 1 0 19 17 1 0 20 17 1 0 21 20 1 0 22 19 1 0 23 21 1 0 5 10 2 0 9 11 2 0 23 22 1 0 M END > 105405 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 8.3979 $$$$ SciTegic07090714062D 23 26 0 0 0 0 999 V2000 -5.1017 6.1218 0.0000 C 0 0 -4.6332 7.5468 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.6747 6.1134 0.0000 N 0 0 -3.1333 7.5416 0.0000 N 0 0 -5.5111 8.7640 0.0000 C 0 0 -3.8933 3.7570 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -6.7688 9.4182 0.0000 C 0 0 -5.4787 10.1835 0.0000 C 0 0 3.9511 -0.8815 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 -1.5549 3.6021 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 13 1 0 9 7 1 0 10 6 1 0 11 6 1 0 12 8 1 0 13 20 1 0 14 8 2 0 15 12 1 0 16 9 2 0 17 14 1 0 18 9 1 0 19 22 1 0 20 23 2 0 21 18 1 0 22 21 2 0 23 21 1 0 4 5 1 0 10 11 1 0 13 19 2 0 15 17 2 0 M END > 130637 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 8.5229 $$$$ SciTegic07090714062D 24 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8982 -0.7550 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 6.4964 -0.7559 0.0000 N 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1971 -1.5054 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 5.1982 1.4946 0.0000 C 0 0 -1.3064 4.9494 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 2 1 0 6 4 1 0 7 6 2 0 8 3 1 0 9 12 1 0 10 3 1 0 11 1 1 0 12 5 2 0 13 8 1 0 14 11 2 0 15 5 1 0 16 7 1 0 17 14 1 0 18 21 1 0 19 6 1 0 20 13 1 0 21 15 2 0 22 20 1 0 23 24 1 0 24 19 2 0 8 17 2 0 18 9 2 0 23 16 2 0 M END > 113928 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 3.0000 $$$$ SciTegic07090714062D 24 26 0 0 0 0 999 V2000 3.8056 -3.8679 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 4.2111 -6.5099 0.0000 N 0 0 3.5939 -7.8779 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 1.8372 -5.2877 0.0000 C 0 0 4.4693 -9.0970 0.0000 N 0 0 3.8521 -10.4651 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.3998 -7.9971 0.0000 O 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -2.7000 0.0000 Cl 0 0 4.7253 -11.6848 0.0000 C 0 0 2.3592 -10.6116 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.7396 -11.9776 0.0000 C 0 0 4.1057 -13.0508 0.0000 C 0 0 2.6128 -13.1972 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 2 0 6 11 1 0 7 5 1 0 8 2 2 0 9 4 1 0 10 9 1 0 11 5 1 0 12 6 2 0 13 6 1 0 14 4 2 0 15 12 1 0 16 13 1 0 17 10 1 0 18 10 1 0 19 20 1 0 20 13 2 0 21 12 1 0 22 18 1 0 23 17 1 0 24 22 1 0 8 7 1 0 19 21 2 0 24 23 1 0 M END > 120544 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.5229 $$$$ SciTegic07090714062D 24 27 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -4.9153 0.7255 0.0000 N 0 0 -7.5687 0.8342 0.0000 N 0 0 -3.6345 2.9872 0.0000 C 0 0 -6.3695 2.9443 0.0000 S 0 0 -2.3155 -0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -8.5800 1.9420 0.0000 C 0 0 -7.8388 3.2461 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -4.9389 3.7281 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3408 3.7465 0.0000 C 0 0 -5.8013 3.2220 0.0000 C 0 0 -4.9495 5.2281 0.0000 C 0 0 -2.3515 5.2465 0.0000 C 0 0 -3.6558 5.9873 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 6 1 0 6 2 1 0 7 5 2 0 8 2 1 0 9 5 1 0 10 1 2 0 11 17 2 0 12 11 1 0 13 14 2 0 14 4 1 0 15 7 1 0 16 9 1 0 17 10 1 0 18 8 1 0 19 3 1 0 20 8 2 0 21 18 1 0 22 18 2 0 23 20 1 0 24 23 2 0 11 4 1 0 13 12 1 0 24 22 1 0 16 15 2 0 M END > 113956 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 4.6990 $$$$ SciTegic07090714062D 24 27 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6302 2.4865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -6.2219 1.4621 0.0000 C 0 0 -4.9001 -0.7745 0.0000 C 0 0 -2.2901 5.2700 0.0000 C 0 0 -3.5944 3.0231 0.0000 C 0 0 -6.1914 -1.5377 0.0000 C 0 0 -7.5133 0.6990 0.0000 C 0 0 -4.8917 3.7761 0.0000 C 0 0 -3.5873 6.0231 0.0000 C 0 0 -4.8881 5.2761 0.0000 C 0 0 -7.4980 -0.8010 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 7 2 0 6 11 2 0 7 8 1 0 8 1 2 0 9 5 1 0 10 2 1 0 11 3 1 0 12 4 2 0 13 4 1 0 14 10 1 0 15 13 2 0 16 13 1 0 17 14 1 0 18 14 2 0 19 16 2 0 20 15 1 0 21 18 1 0 22 17 2 0 23 21 2 0 24 19 1 0 5 3 1 0 6 9 1 0 24 20 2 0 22 23 1 0 M END > 102423 > Bioorg. Med. Chem. Lett. 13(06)-2003 1133-1136 > CDK2/cyclin A > 4.8239 $$$$ SciTegic07090714062D 24 26 0 0 1 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 1.2964 -2.9980 0.0000 C 0 0 2 0 0 0 2.5929 0.7486 0.0000 C 0 0 2.5942 -3.7503 0.0000 C 0 0 1 0 0 0 1.2915 -5.9981 0.0000 N 0 0 -0.0038 -3.7460 0.0000 C 0 0 2.5918 -5.2503 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9091 -1.5019 0.0000 S 0 0 -0.0063 -5.2460 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 3.6321 -1.3486 0.0000 O 0 0 3.6345 -3.1520 0.0000 O 0 0 1.2895 -7.1981 0.0000 C 0 0 -3.9067 -3.0027 0.0000 C 0 0 -4.9447 -3.6050 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 1 0 6 5 2 0 7 1 2 0 8 11 2 0 9 2 1 0 10 3 1 6 11 7 1 0 12 10 1 0 13 18 1 0 14 10 1 0 15 12 1 0 16 4 2 0 17 6 1 0 18 14 1 0 19 7 1 0 20 8 1 0 12 21 1 6 22 13 1 0 23 17 1 0 24 23 1 0 9 6 1 0 8 3 1 0 13 15 1 0 M END > 74324 > J. Med. Chem. 43(22)-2000 4126-4134 > CDK2 > 5.4056 $$$$ SciTegic07090714062D 24 26 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 N 0 0 2.1855 -2.6254 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 7.5396 -6.3865 0.0000 N 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 7.9173 -7.5254 0.0000 C 0 0 8.3374 -5.4901 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 3 1 0 6 4 2 0 7 1 1 0 8 10 2 0 9 2 2 0 10 9 1 0 11 7 1 0 12 11 2 0 13 10 1 0 14 17 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 13 2 0 19 13 1 0 20 14 1 0 21 14 1 0 22 18 1 0 23 19 2 0 24 23 1 0 5 4 1 0 8 6 1 0 22 24 2 0 M END > 103761 > Bioorg. Med. Chem. Lett. 13(9)-2003 1577-1580 > CDK2/cyclin A > 5.7708 $$$$ SciTegic07090714062D 24 27 0 0 0 0 999 V2000 -4.9153 0.7255 0.0000 C 0 0 -6.2219 1.4621 0.0000 N 0 0 -7.5133 0.6990 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -4.9001 -0.7745 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -7.4980 -0.8010 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 -8.8221 1.4334 0.0000 N 0 0 -6.1914 -1.5377 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -12.6905 -0.8674 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -10.1131 0.6680 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -11.4223 1.4001 0.0000 C 0 0 -10.0927 -0.8319 0.0000 C 0 0 -11.3814 -1.5996 0.0000 C 0 0 -12.7110 0.6325 0.0000 C 0 0 -6.1792 -2.7376 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 14 2 0 5 1 1 0 6 13 1 0 7 10 1 0 8 12 1 0 9 1 1 0 10 17 1 0 11 3 1 0 12 5 2 0 13 15 2 0 14 6 1 0 15 9 1 0 16 22 1 0 17 19 2 0 18 11 1 0 19 15 1 0 20 18 2 0 21 18 1 0 22 21 2 0 23 20 1 0 24 12 1 0 8 3 2 0 10 6 2 0 4 7 1 0 16 23 2 0 M END > 114008 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.5086 $$$$ SciTegic07090714062D 24 27 0 0 0 0 999 V2000 -5.1017 6.1218 0.0000 C 0 0 -4.6332 7.5468 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.6747 6.1134 0.0000 N 0 0 -3.1333 7.5416 0.0000 N 0 0 -5.5111 8.7640 0.0000 C 0 0 -3.8933 3.7570 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -6.7688 9.4182 0.0000 C 0 0 -5.4787 10.1835 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.5549 3.6021 0.0000 O 0 0 -2.5973 1.5031 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 1 0 9 6 1 0 10 6 1 0 11 16 2 0 12 8 2 0 13 8 1 0 14 11 1 0 15 18 2 0 16 19 1 0 17 13 1 0 18 17 1 0 19 17 2 0 20 14 2 0 21 14 1 0 22 21 2 0 23 20 1 0 24 22 1 0 4 5 1 0 9 10 1 0 11 15 1 0 24 23 2 0 M END > 130632 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.2518 $$$$ SciTegic07090714062D 24 26 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 1.6281 -2.2462 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 -0.5571 7.3100 0.0000 C 0 0 -2.5206 5.8834 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 -0.0936 5.8834 0.0000 O 0 0 -2.0571 7.3100 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 0.3235 8.5221 0.0000 C 0 0 -0.0031 2.7742 0.0000 S 0 0 1.4190 -6.2413 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 -0.1779 -3.7398 0.0000 O 0 0 -1.3040 3.5228 0.0000 C 0 0 2.6325 -7.1230 0.0000 C 0 0 1.5170 8.3975 0.0000 C 0 0 -0.1650 9.6182 0.0000 C 0 0 1.0283 9.4933 0.0000 C 0 0 3.3825 -4.8148 0.0000 C 0 0 3.8460 -6.2414 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 9 1 0 6 11 2 0 7 2 1 0 8 3 1 0 9 11 1 0 10 6 1 0 11 18 1 0 12 4 1 0 13 5 1 0 14 7 1 0 15 16 1 0 16 8 1 0 17 8 2 0 18 14 1 0 19 15 1 0 20 13 1 0 21 13 1 0 22 13 1 0 23 16 1 0 24 23 1 0 12 7 2 0 19 24 1 0 10 5 2 0 M END > 128140 > J. Med. Chem. 47(7)-2004 1719-1728 > CDK2/cyclin E > 7.3010 $$$$ SciTegic07090714062D 24 26 0 0 0 0 999 V2000 -2.6078 5.9988 0.0000 C 0 0 -2.7509 7.4791 0.0000 S 0 0 -3.9571 5.3730 0.0000 N 0 0 -1.3070 5.2502 0.0000 N 0 0 -4.2192 7.7859 0.0000 C 0 0 -8.4069 10.9552 0.0000 N 0 0 -6.9476 10.6684 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -6.1932 11.9501 0.0000 O 0 0 -4.9646 6.4842 0.0000 C 0 0 -8.5689 12.4464 0.0000 C 0 0 -7.2008 13.0613 0.0000 C 0 0 -4.8362 9.1512 0.0000 S 0 0 -2.3421 3.1476 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -6.3295 9.3007 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -6.8975 14.5285 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -7.7932 15.3271 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 7 2 0 7 17 1 0 8 4 1 0 9 7 1 0 10 3 1 0 11 6 1 0 12 9 1 0 13 5 1 0 14 8 2 0 15 19 1 0 16 8 1 0 17 13 1 0 18 16 1 0 19 18 2 0 20 12 1 0 21 24 1 0 22 18 1 0 23 20 1 0 24 22 2 0 5 10 2 0 21 15 2 0 12 11 2 0 M END > 105422 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 8.3010 $$$$ SciTegic07090714062D 25 27 0 0 0 0 999 V2000 3.8056 -3.8679 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 4.2111 -6.5099 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 3.5939 -7.8779 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 4.4693 -9.0970 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.3998 -7.9971 0.0000 O 0 0 4.1127 -13.0524 0.0000 O 0 0 4.7275 -11.6841 0.0000 C 0 0 3.8521 -10.4651 0.0000 O 0 0 0.0000 -2.7000 0.0000 Cl 0 0 2.3383 1.3500 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 4.9901 -14.2690 0.0000 C 0 0 6.2199 -11.5327 0.0000 C 0 0 6.4824 -14.1174 0.0000 C 0 0 7.0973 -12.7493 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 9 1 0 6 4 1 0 7 3 1 0 8 2 2 0 9 3 1 0 10 6 1 0 11 5 2 0 12 5 1 0 13 6 2 0 14 15 1 0 15 16 1 0 16 10 1 0 17 12 1 0 18 11 1 0 19 21 1 0 20 11 1 0 21 12 2 0 22 14 1 0 23 15 1 0 24 25 1 0 25 23 1 0 8 7 1 0 19 20 2 0 24 22 1 0 M END > 120574 > Bioorg. Med. Chem. Lett. 13(20)-2003 3491-3495 > CDK2/cyclin A > 4.0458 $$$$ SciTegic07090714062D 25 28 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.0817 8.0525 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.8569 6.3974 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -4.3936 8.7798 0.0000 N 0 0 -5.4907 7.7569 0.0000 C 0 0 -1.7815 2.9619 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.9724 3.7939 0.0000 O 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -7.4472 9.4658 0.0000 N 0 0 -3.6810 1.1807 0.0000 C 0 0 -6.9608 8.0460 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -8.6247 9.6973 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 11 1 0 7 14 1 0 8 6 2 0 9 3 1 0 10 6 1 0 11 7 1 0 12 8 1 0 13 10 2 0 14 9 1 0 15 2 2 0 16 7 2 0 17 1 1 0 18 4 1 0 19 5 1 0 20 22 1 0 21 9 2 0 22 13 1 0 23 17 1 0 24 18 2 0 25 20 1 0 23 19 1 0 3 4 2 0 21 24 1 0 12 13 1 0 M END > 91158 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 4.8539 $$$$ SciTegic07090714062D 25 29 0 0 0 0 999 V2000 2.3296 5.0148 0.0000 C 0 0 1.3751 3.8801 0.0000 C 0 0 -0.1225 3.9773 0.0000 C 0 0 2.0570 6.4906 0.0000 C 0 0 2.1842 2.6170 0.0000 C 0 0 3.7233 4.4935 0.0000 C 0 0 3.6354 2.9961 0.0000 N 0 0 3.0780 7.5526 0.0000 C 0 0 -0.7710 5.2900 0.0000 C 0 0 -1.1407 2.9083 0.0000 C 0 0 0.7057 7.1264 0.0000 C 0 0 -2.2544 5.0502 0.0000 N 0 0 2.3681 8.8770 0.0000 N 0 0 -2.4794 3.5739 0.0000 C 0 0 0.8990 8.6089 0.0000 C 0 0 4.7290 5.1483 0.0000 O 0 0 1.7471 1.4994 0.0000 O 0 0 -1.0314 1.4083 0.0000 C 0 0 -0.6768 6.5344 0.0000 C 0 0 -0.2856 9.5356 0.0000 C 0 0 -3.7414 2.7557 0.0000 C 0 0 -1.8795 7.4635 0.0000 C 0 0 -2.3015 0.5738 0.0000 C 0 0 -3.6401 1.2394 0.0000 C 0 0 -1.6863 8.9459 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 2 1 0 6 1 1 0 7 6 1 0 8 4 2 0 9 3 2 0 10 3 1 0 11 4 1 0 12 9 1 0 13 8 1 0 14 10 2 0 15 11 1 0 16 6 2 0 17 5 2 0 18 10 1 0 19 11 2 0 20 15 2 0 21 14 1 0 22 19 1 0 23 18 2 0 24 23 1 0 25 22 2 0 7 5 1 0 15 13 1 0 14 12 1 0 20 25 1 0 24 21 2 0 M END > 121305 > Bioorg. Med. Chem. Lett. 13(21)-2003 3841-3846 > CDK2/cyclin E > 4.9322 $$$$ SciTegic07090714062D 25 30 0 0 0 0 999 V2000 0.6400 0.2000 0.0000 C 0 0 -0.6000 -0.5000 0.0000 C 0 0 0.6400 -2.6200 0.0000 C 0 0 1.8800 -1.9200 0.0000 C 0 0 3.0200 -2.9400 0.0000 C 0 0 0.9400 -4.1200 0.0000 C 0 0 2.3900 -4.2600 0.0000 N 0 0 1.8800 -0.5000 0.0000 C 0 0 -0.6000 -1.9200 0.0000 C 0 0 0.9400 1.7000 0.0000 N 0 0 -1.8500 0.2000 0.0000 N 0 0 3.0400 0.5000 0.0000 C 0 0 -3.0900 -1.9200 0.0000 C 0 0 2.3900 1.8500 0.0000 C 0 0 -3.0900 -0.5000 0.0000 C 0 0 4.1966 -2.7042 0.0000 O 0 0 0.1354 -5.0103 0.0000 O 0 0 4.5400 0.3900 0.0000 C 0 0 -4.3300 -2.6200 0.0000 C 0 0 -4.3300 0.2000 0.0000 C 0 0 3.2300 3.1000 0.0000 C 0 0 -5.5800 -1.9200 0.0000 C 0 0 5.4000 1.6200 0.0000 C 0 0 4.7600 2.9900 0.0000 C 0 0 -5.5800 -0.5000 0.0000 C 0 0 2 1 2 0 3 4 1 0 4 8 2 0 5 4 1 0 6 3 1 0 7 5 1 0 8 1 1 0 9 2 1 0 10 1 1 0 11 2 1 0 12 8 1 0 13 9 1 0 14 10 1 0 15 11 1 0 16 5 2 0 17 6 2 0 18 12 1 0 19 13 2 0 20 15 2 0 21 14 1 0 22 19 1 0 23 18 2 0 24 21 2 0 25 20 1 0 14 12 2 0 9 3 2 0 13 15 1 0 23 24 1 0 6 7 1 0 25 22 2 0 M END > 121287 > Bioorg. Med. Chem. Lett. 13(21)-2003 3835-3839 > CDK2/cyclin E > 6.0458 $$$$ SciTegic07090714062D 25 27 0 0 0 0 999 V2000 2.5987 -1.5004 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 4.2568 0.5852 0.0000 N 0 0 7.4154 2.9909 0.0000 C 0 0 5.9901 2.5237 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 5.6819 1.0556 0.0000 C 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 6.1467 -1.8743 0.0000 O 0 0 8.5328 1.9902 0.0000 C 0 0 8.2247 0.5221 0.0000 C 0 0 7.6619 4.1654 0.0000 Cl 0 0 6.7994 0.0549 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 9.6731 2.3640 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 1 1 0 7 8 1 0 8 6 1 0 9 2 1 0 10 11 2 0 11 13 1 0 12 3 2 0 13 9 1 0 14 7 2 0 15 7 2 0 16 5 2 0 17 18 2 0 18 20 1 0 19 10 1 0 20 13 2 0 21 6 2 0 22 17 1 0 23 8 2 0 24 21 1 0 25 24 2 0 5 4 1 0 23 25 1 0 17 10 1 0 M END > 112544 > J. Med. Chem. 46(15)-2003 3333-3341 > CDK2 > 6.4202 $$$$ SciTegic07090714062D 25 27 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 4.0312 -5.2378 0.0000 S 0 0 2.5951 -3.0039 0.0000 N 0 0 5.2447 -3.1359 0.0000 N 0 0 8.4616 -10.8355 0.0000 C 0 0 9.6751 -8.7336 0.0000 N 0 0 5.4984 -5.5497 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 7.4579 -9.7208 0.0000 O 0 0 9.8319 -10.2254 0.0000 C 0 0 8.2168 -8.4417 0.0000 C 0 0 6.2484 -4.2507 0.0000 C 0 0 8.1501 -12.3010 0.0000 C 0 0 6.1107 -6.9172 0.0000 S 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 7.6035 -7.0719 0.0000 C 0 0 7.0091 -12.6726 0.0000 C 0 0 9.0422 -13.1037 0.0000 C 0 0 7.9012 -13.4749 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 9 1 0 6 11 2 0 7 2 1 0 8 3 1 0 9 11 1 0 10 6 1 0 11 17 1 0 12 4 1 0 13 5 1 0 14 7 1 0 15 8 2 0 16 8 1 0 17 14 1 0 18 13 1 0 19 13 1 0 20 13 1 0 21 16 1 0 22 16 1 0 23 22 1 0 24 21 1 0 25 23 1 0 12 7 2 0 24 25 1 0 10 5 2 0 M END > 128139 > J. Med. Chem. 47(7)-2004 1719-1728 > CDK2/cyclin E > 6.5229 $$$$ SciTegic07090714062D 25 28 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -6.2219 1.4621 0.0000 C 0 0 -4.9001 -0.7745 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -6.1914 -1.5377 0.0000 C 0 0 -7.5133 0.6990 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -7.4980 -0.8010 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 7 2 0 6 11 2 0 7 8 1 0 8 1 2 0 9 5 1 0 10 2 1 0 11 3 1 0 12 4 2 0 13 4 1 0 14 10 1 0 15 14 1 0 16 13 2 0 17 13 1 0 18 15 2 0 19 15 1 0 20 17 2 0 21 16 1 0 22 19 2 0 23 18 1 0 24 22 1 0 25 20 1 0 5 3 1 0 6 9 1 0 25 21 2 0 24 23 2 0 M END > 102422 > Bioorg. Med. Chem. Lett. 13(06)-2003 1133-1136 > CDK2/cyclin A > 6.5528 $$$$ SciTegic07090714062D 25 30 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.7248 -1.2135 0.0000 C 0 0 2.7248 1.2135 0.0000 C 0 0 3.6065 0.0000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.4133 -1.7530 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -0.3114 -2.9665 0.0000 C 0 0 -1.8032 -3.1233 0.0000 C 0 0 1.1143 4.0030 0.0000 N 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.5041 5.3733 0.0000 C 0 0 3.0955 2.3548 0.0000 O 0 0 3.0955 -2.3548 0.0000 O 0 0 -0.9876 5.2165 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 0.5701 -4.1788 0.0000 C 0 0 -2.4135 -4.4924 0.0000 C 0 0 -0.0400 -5.5491 0.0000 C 0 0 -1.5318 -5.7059 0.0000 C 0 0 2 1 1 0 3 7 1 0 4 1 1 0 5 2 1 0 6 4 1 0 7 1 2 0 8 3 1 0 9 2 2 0 10 3 2 0 11 9 1 0 12 7 1 0 13 12 2 0 14 11 1 0 15 10 1 0 16 11 2 0 17 14 1 0 18 5 2 0 19 4 2 0 20 16 1 0 21 15 2 0 22 12 1 0 23 13 1 0 24 22 2 0 25 24 1 0 6 5 1 0 8 13 1 0 10 9 1 0 25 23 2 0 21 16 1 0 17 20 2 0 M END > 117798 > Bioorg. Med. Chem. Lett. 13(14)-2003 2261-2267 > CDK2/cyclin E > 7.1938 $$$$ SciTegic07090714062D 25 29 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6221 -3.0405 0.0000 N 0 0 3.9838 -4.4963 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 7.5768 -8.2641 0.0000 C 0 0 5.4253 -4.9141 0.0000 N 0 0 7.2424 -6.7978 0.0000 C 0 0 2.9039 -5.5373 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 6.4915 -9.2923 0.0000 C 0 0 8.8857 -8.9830 0.0000 O 0 0 7.1386 -10.6382 0.0000 O 0 0 5.7851 -6.3712 0.0000 C 0 0 8.6273 -10.4333 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 5.0453 -8.8793 0.0000 C 0 0 1.1007 -3.6669 0.0000 C 0 0 1.4624 -5.1227 0.0000 C 0 0 4.6984 -7.3997 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 5 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 12 1 0 11 8 1 0 12 18 2 0 13 24 2 0 14 3 1 0 15 22 1 0 16 10 1 0 17 15 1 0 18 11 1 0 19 16 1 0 20 21 1 0 21 14 2 0 22 25 2 0 23 6 2 0 24 23 1 0 25 18 1 0 4 2 1 0 13 8 1 0 20 9 2 0 10 15 2 0 17 19 1 0 M END > 132228 > J. Med. Chem. 47(19)-2004 4716-4730 > CDK2 > 7.7212 $$$$ SciTegic07090714062D 25 28 0 0 0 0 999 V2000 0.9498 1.8334 0.0000 C 0 0 0.0000 0.7068 0.0000 C 0 0 0.4618 10.1701 0.0000 S 0 0 2.2973 1.1928 0.0000 C 0 0 2.1205 -0.2651 0.0000 N 0 0 0.6627 -0.5522 0.0000 C 0 0 0.6324 3.2972 0.0000 N 0 0 -1.5683 0.7068 0.0000 C 0 0 -3.9539 1.2370 0.0000 N 0 0 -3.8214 -0.2430 0.0000 N 0 0 0.7829 8.7041 0.0000 C 0 0 -2.3414 -0.5743 0.0000 C 0 0 -0.6815 10.5346 0.0000 O 0 0 1.3488 10.9783 0.0000 O 0 0 1.7429 4.3067 0.0000 N 0 0 -2.5402 1.8334 0.0000 C 0 0 3.3485 1.7715 0.0000 O 0 0 0.2056 11.3425 0.0000 N 0 0 0.0000 -1.8555 0.0000 C 0 0 -1.6125 -1.8776 0.0000 C 0 0 2.2123 8.2494 0.0000 C 0 0 -0.3256 7.6935 0.0000 C 0 0 1.4248 5.7735 0.0000 C 0 0 2.5332 6.7841 0.0000 C 0 0 -0.0047 6.2282 0.0000 C 0 0 2 1 1 0 3 11 1 0 4 1 1 0 5 4 1 0 6 2 1 0 7 1 2 0 8 2 2 0 9 16 2 0 10 12 1 0 11 22 2 0 12 8 1 0 13 3 2 0 14 3 2 0 15 7 1 0 16 8 1 0 17 4 2 0 18 3 1 0 19 6 2 0 20 12 2 0 21 24 2 0 22 25 1 0 23 15 1 0 24 23 1 0 25 23 2 0 5 6 1 0 20 19 1 0 10 9 1 0 11 21 1 0 M END > 90676 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 7.8861 $$$$ SciTegic07090714062D 25 27 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 N 0 0 -1.2978 -3.7529 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 -2.5925 -6.0081 0.0000 N 0 0 3.8863 5.2585 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 4.9235 5.8621 0.0000 Cl 0 0 -3.8849 -8.2641 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 -4.9175 -10.3687 0.0000 O 0 0 1.2883 5.2495 0.0000 C 0 0 -2.5879 -7.5089 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 -3.8804 -9.7649 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 6 3 1 0 7 5 2 0 8 2 1 0 9 11 2 0 10 16 2 0 11 6 1 0 12 8 1 0 13 12 1 0 14 9 1 0 15 13 2 0 16 19 1 0 17 15 1 0 18 22 1 0 19 6 2 0 20 24 1 0 21 23 1 0 22 14 1 0 23 12 2 0 24 18 1 0 25 21 2 0 4 7 1 0 9 10 1 0 15 25 1 0 M END > 153231 > J. Med. Chem. 48(14)-2005 4535-4546 > CDK2/cyclin A > 8.1549 $$$$ SciTegic07090714062D 25 29 0 0 1 0 999 V2000 -1.2594 0.9674 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 0.8944 2.4276 0.0000 N 0 0 1.2777 0.9674 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -3.8351 0.9905 0.0000 C 0 0 -1.2534 -3.4542 0.0000 S 0 0 -5.1898 0.3769 0.0000 N 0 0 1.2777 -1.9530 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 2.5553 0.2373 0.0000 C 0 0 -3.9649 2.4722 0.0000 C 0 0 -4.9035 -4.7105 0.0000 N 0 0 -6.1874 1.4970 0.0000 C 0 0 -5.4304 2.7920 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 -2.5497 -4.2107 0.0000 C 0 0 1 0 0 0 1.2777 -3.1530 0.0000 F 0 0 -2.6837 -5.6919 0.0000 C 0 0 -4.1501 -6.0076 0.0000 C 0 0 -3.9027 -3.5932 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 3 2 0 7 9 2 0 8 3 1 0 9 4 1 0 10 4 1 0 11 7 1 0 12 10 1 0 13 8 2 0 14 2 2 0 15 6 1 0 16 10 2 0 17 25 1 0 18 12 1 0 19 16 1 0 20 13 1 0 21 11 1 1 22 13 1 0 23 21 1 0 24 23 1 0 25 21 1 0 8 7 1 0 5 6 1 0 19 18 2 0 15 20 2 0 24 17 1 0 M END > 118255 > Bioorg. Med. Chem. Lett. 13(15)-2003 2465-2468 > CDK2 > 8.3010 $$$$ SciTegic07090714062D 25 28 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -4.9144 0.7421 0.0000 C 0 0 -6.2151 1.4892 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 -4.9118 -0.4579 0.0000 F 0 0 -7.2530 0.8869 0.0000 F 0 0 -3.6204 2.9950 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 5.5385 4.8027 0.0000 C 0 0 3.2311 5.5551 0.0000 C 0 0 4.1140 6.7677 0.0000 C 0 0 5.5401 6.3027 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 1 1 0 6 3 1 0 7 12 1 0 8 7 1 0 9 4 2 0 10 7 2 0 11 5 1 0 12 2 2 0 13 8 1 0 14 13 2 0 15 11 2 0 16 11 1 0 17 13 1 0 18 14 1 0 19 8 2 0 20 19 1 0 21 20 2 0 22 16 1 0 23 16 1 0 24 23 1 0 25 22 1 0 6 4 1 0 9 10 1 0 24 25 1 0 21 14 1 0 M END > 103769 > Bioorg. Med. Chem. Lett. 13(9)-2003 1577-1580 > CDK2/cyclin A > 8.3010 $$$$ SciTegic07090714062D 25 27 0 0 0 0 999 V2000 -3.3372 5.2929 0.0000 N 0 0 -1.8372 5.2877 0.0000 C 0 0 -1.3786 3.8595 0.0000 N 0 0 -4.2161 6.5062 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8056 3.8679 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 -5.7091 6.3524 0.0000 C 0 0 -6.6911 7.4693 0.0000 C 0 0 -6.4373 5.0556 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -3.7262 7.6017 0.0000 O 0 0 -7.9045 5.3674 0.0000 C 0 0 3.6377 -2.1009 0.0000 N 0 0 -8.0614 6.8592 0.0000 C 0 0 -1.1285 6.2561 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -6.4346 8.6416 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 6 2 0 6 1 1 0 7 11 1 0 8 4 1 0 9 8 2 0 10 8 1 0 11 21 1 0 12 5 1 0 13 7 2 0 14 7 2 0 15 4 2 0 16 10 1 0 17 7 1 0 18 9 1 0 19 2 1 0 20 23 1 0 21 24 2 0 22 12 1 0 23 22 2 0 24 22 1 0 25 9 1 0 5 3 1 0 16 18 2 0 20 11 2 0 M END > 152670 > J. Med. Chem. 48(13)-2005 4208-4211 > CDK2/cyclin A > 9.3979 $$$$ SciTegic07090714062D 26 28 0 0 0 0 999 V2000 2.5796 -7.5048 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.5386 -8.1019 0.0000 O 0 0 3.6169 -8.1081 0.0000 O 0 0 2.5760 -8.7048 0.0000 N 0 0 -0.0031 3.0008 0.0000 O 0 0 1.2883 -5.2495 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 3.8915 -3.7585 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 2 9 1 0 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 7 6 1 0 8 1 1 0 9 16 1 0 10 1 2 0 11 1 2 0 12 1 1 0 13 5 1 0 14 8 2 0 15 8 1 0 16 18 1 0 17 6 1 0 18 15 2 0 19 14 1 0 20 13 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 23 1 0 25 22 1 0 26 24 1 0 19 16 2 0 5 7 2 0 25 26 1 0 M END > 119668 > Bioorg. Med. Chem. Lett. 13(18)-2003 3079-3082 > CDK2/cyclin A > 5.5376 $$$$ SciTegic07090714062D 26 29 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 4.2449 4.2986 0.0000 C 0 0 -1.7246 5.3077 0.0000 N 0 0 4.7388 1.9224 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -2.2026 3.8859 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 0.2243 3.8612 0.0000 C 0 0 -0.2247 5.2924 0.0000 C 0 0 3.4943 5.5953 0.0000 O 0 0 4.0925 6.6356 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 1 0 6 4 1 0 7 1 2 0 8 5 1 0 9 2 1 0 10 7 1 0 11 3 1 0 12 10 2 0 13 16 2 0 14 10 1 0 15 21 1 0 16 11 1 0 17 12 1 0 18 14 1 0 19 6 2 0 20 6 2 0 21 9 2 0 22 5 2 0 23 11 1 0 24 23 2 0 25 12 1 0 26 25 1 0 8 9 1 0 17 18 2 0 15 4 2 0 13 24 1 0 M END > 98672 > Bioorg. Med. Chem. 11(8)-2003 1873-1881 > CDK2/cyclin E > 5.7575 $$$$ SciTegic07090714062D 26 29 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 -0.9680 6.0137 0.0000 N 0 0 -0.9982 3.0140 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 -2.2894 3.7767 0.0000 C 0 0 0.3085 3.7509 0.0000 C 0 0 0.3235 5.2508 0.0000 C 0 0 -2.2745 5.2767 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 -3.3560 1.3452 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 -0.9561 7.2136 0.0000 C 0 0 6.3207 1.3698 0.0000 C 0 0 4.0518 2.6354 0.0000 C 0 0 4.7825 3.9454 0.0000 C 0 0 7.0514 2.6798 0.0000 C 0 0 6.2823 3.9676 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 2 2 0 7 1 2 0 8 9 2 0 9 7 1 0 10 3 2 0 11 16 1 0 12 6 1 0 13 5 2 0 14 12 1 0 15 12 1 0 16 15 1 0 17 14 1 0 18 7 1 0 19 8 1 0 20 10 1 0 21 11 1 0 22 20 1 0 23 20 2 0 24 23 1 0 25 22 2 0 26 24 2 0 3 4 1 0 6 8 1 0 11 17 1 0 25 26 1 0 M END > 93500 > J. Med. Chem. 45(9)-2002 1741-1747 > CDK2/cyclin A > 5.8928 $$$$ SciTegic07090714062D 26 29 0 0 0 0 999 V2000 5.1017 -6.1218 0.0000 C 0 0 4.6332 -7.5468 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.6747 -6.1134 0.0000 N 0 0 3.1332 -7.5416 0.0000 N 0 0 5.5111 -8.7640 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 6.7688 -9.4183 0.0000 C 0 0 5.4786 -10.1835 0.0000 C 0 0 -3.8912 5.2578 0.0000 N 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -3.8933 3.7570 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -5.1017 6.1218 0.0000 C 0 0 -2.6747 6.1134 0.0000 C 0 0 -3.1333 7.5416 0.0000 C 0 0 -4.6332 7.5468 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 1 0 9 6 1 0 10 6 1 0 11 21 1 0 12 8 2 0 13 8 1 0 14 13 1 0 15 18 1 0 16 14 2 0 17 14 1 0 18 17 2 0 19 16 1 0 20 15 1 0 21 22 1 0 22 20 1 0 23 11 1 0 24 11 1 0 25 24 1 0 26 23 1 0 4 5 1 0 9 10 1 0 15 19 2 0 25 26 1 0 M END > 130630 > J. Med. Chem. 47(13)-2005 3367-3380 > CDK2/cyclin A > 7.0223 $$$$ SciTegic07090714062D 26 30 0 0 1 0 999 V2000 -1.2594 0.9674 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 0.8944 2.4276 0.0000 N 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -3.8351 0.9905 0.0000 C 0 0 -5.1898 0.3769 0.0000 N 0 0 -1.2534 -3.4542 0.0000 S 0 0 1.2777 -1.9530 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 2.5553 0.2373 0.0000 C 0 0 -1.3248 -6.5639 0.0000 N 0 0 -3.9649 2.4722 0.0000 C 0 0 -6.1874 1.4970 0.0000 C 0 0 -5.4304 2.7920 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 -2.5497 -4.2107 0.0000 C 0 0 1.2777 -3.1530 0.0000 F 0 0 -2.5436 -5.7115 0.0000 C 0 0 2 0 0 0 -1.7796 -7.9933 0.0000 C 0 0 -3.7518 -6.5787 0.0000 C 0 0 -3.2796 -8.0025 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 3 2 0 7 3 1 0 8 9 2 0 9 4 1 0 10 4 1 0 11 10 1 0 12 8 1 0 13 7 2 0 14 2 2 0 15 6 1 0 16 23 1 0 17 10 2 0 18 11 1 0 19 17 1 0 20 13 1 0 21 12 1 0 22 13 1 0 23 21 1 1 24 16 1 0 25 23 1 0 26 25 1 0 5 6 1 0 7 8 1 0 19 18 2 0 15 20 2 0 24 26 1 0 M END > 118254 > Bioorg. Med. Chem. Lett. 13(15)-2003 2465-2468 > CDK2 > 7.7447 $$$$ SciTegic07090714062D 26 30 0 0 0 0 999 V2000 0.9498 1.8334 0.0000 C 0 0 2.1893 10.6719 0.0000 S 0 0 0.0000 0.7068 0.0000 C 0 0 2.2973 1.1928 0.0000 C 0 0 2.1205 -0.2651 0.0000 N 0 0 0.6627 -0.5522 0.0000 C 0 0 0.6324 3.2972 0.0000 C 0 0 -1.5683 0.7068 0.0000 C 0 0 -3.8214 -0.2430 0.0000 N 0 0 2.2006 8.2617 0.0000 C 0 0 3.0596 9.4833 0.0000 C 0 0 0.7624 10.2007 0.0000 C 0 0 -2.5402 1.8334 0.0000 S 0 0 -3.9539 1.2370 0.0000 C 0 0 0.7736 8.7074 0.0000 C 0 0 -2.3414 -0.5743 0.0000 C 0 0 1.3694 11.5481 0.0000 O 0 0 3.3657 10.9090 0.0000 O 0 0 1.7429 4.3067 0.0000 N 0 0 3.3485 1.7715 0.0000 O 0 0 0.0000 -1.8555 0.0000 C 0 0 2.5457 6.7979 0.0000 C 0 0 -1.6125 -1.8776 0.0000 C 0 0 -0.3432 7.7001 0.0000 C 0 0 1.4248 5.7735 0.0000 C 0 0 -0.0036 6.2188 0.0000 C 0 0 2 11 1 0 3 1 1 0 4 1 1 0 5 4 1 0 6 3 2 0 7 1 2 0 8 3 1 0 9 16 1 0 10 22 1 0 11 10 1 0 12 15 1 0 13 8 1 0 14 13 1 0 15 24 1 0 16 8 2 0 17 2 2 0 18 2 2 0 19 7 1 0 20 4 2 0 21 6 1 0 22 25 2 0 23 16 1 0 24 26 2 0 25 19 1 0 26 25 1 0 5 6 1 0 21 23 2 0 9 14 2 0 10 15 2 0 12 2 1 0 M END > 90708 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 7.8539 $$$$ SciTegic07090714062D 26 28 0 0 0 0 999 V2000 2.5795 7.5048 0.0000 S 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 2.5847 6.0040 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 1.5386 8.1019 0.0000 O 0 0 3.6168 8.1081 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 -1.3092 -5.2494 0.0000 C 0 0 2.5759 8.7048 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -0.2720 -5.8530 0.0000 F 0 0 3.8915 3.7585 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -4.9392 -3.1369 0.0000 C 0 0 2 3 1 0 3 11 1 0 4 2 2 0 5 6 1 0 6 4 1 0 7 1 1 0 8 3 2 0 9 1 2 0 10 1 2 0 11 19 1 0 12 5 2 0 13 1 1 0 14 20 2 0 15 5 1 0 16 7 2 0 17 7 1 0 18 12 1 0 19 23 1 0 20 8 1 0 21 15 2 0 22 12 1 0 23 17 2 0 24 16 1 0 25 21 1 0 26 21 1 0 24 19 2 0 14 4 1 0 25 18 2 0 M END > 119471 > Bioorg. Med. Chem. Lett. 13(18)-2003 3021-3026 > CDK2/cyclin A > 8.2218 $$$$ SciTegic07090714062D 26 30 0 0 0 0 999 V2000 -9.1112 1.4820 0.0000 C 0 0 -10.7213 3.2529 0.0000 N 0 0 -9.2561 2.9559 0.0000 C 0 0 -11.4506 1.9497 0.0000 N 0 0 -10.4630 0.8566 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -6.5125 1.4901 0.0000 N 0 0 -5.2109 0.7445 0.0000 C 0 0 -11.2146 4.6737 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2061 -0.7556 0.0000 N 0 0 -8.2484 4.0724 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 1.2964 -1.4973 0.0000 O 0 0 -10.2033 5.8081 0.0000 C 0 0 -8.7381 5.5110 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 5 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 12 1 0 11 8 1 0 12 16 2 0 13 23 2 0 14 3 1 0 15 21 1 0 16 11 1 0 17 10 1 0 18 15 1 0 19 20 1 0 20 14 2 0 21 24 2 0 22 6 2 0 23 22 1 0 24 16 1 0 25 17 1 0 26 18 1 0 4 2 1 0 8 13 1 0 19 9 2 0 10 15 2 0 26 25 1 0 M END > 132229 > J. Med. Chem. 47(19)-2004 4716-4730 > CDK2 > 8.2218 $$$$ SciTegic07090714062D 26 29 0 0 0 0 999 V2000 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 -3.6252 9.3465 0.0000 S 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 -0.0531 3.4722 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -2.6164 8.2353 0.0000 C 0 0 -4.7981 9.0929 0.0000 O 0 0 -3.2587 10.4892 0.0000 O 0 0 0.4068 4.9009 0.0000 N 0 0 -1.9399 0.8968 0.0000 N 0 0 3.0464 3.5682 0.0000 O 0 0 -4.4314 10.2354 0.0000 N 0 0 1.9399 -1.3543 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -1.1505 8.5532 0.0000 C 0 0 -3.0741 6.8068 0.0000 C 0 0 -0.5998 6.0141 0.0000 C 0 0 -0.1422 7.4426 0.0000 C 0 0 -2.0658 5.6963 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 2 1 1 0 3 9 1 0 4 1 1 0 5 4 1 0 6 2 2 0 7 1 2 0 8 2 1 0 9 20 1 0 10 3 2 0 11 3 2 0 12 7 1 0 13 8 1 0 14 4 2 0 15 3 1 0 16 6 1 0 17 8 2 0 18 17 1 0 19 22 1 0 20 23 2 0 21 12 1 0 22 21 2 0 23 21 1 0 24 13 2 0 25 17 1 0 26 25 2 0 5 6 1 0 16 18 2 0 9 19 2 0 26 24 1 0 M END > 90681 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 8.7959 $$$$ SciTegic07090714062D 27 31 0 0 1 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1 0 0 0 -4.3936 8.7798 0.0000 C 0 0 -3.0817 8.0525 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -5.4907 7.7569 0.0000 N 0 0 -4.8569 6.3974 0.0000 N 0 0 -2.8027 4.0617 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -1.7815 2.9619 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -4.5763 10.2694 0.0000 C 0 0 1 0 0 0 -3.5610 11.3496 0.0000 N 0 0 -3.9724 3.7939 0.0000 O 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -4.2992 12.6554 0.0000 C 0 0 -5.9395 10.8665 0.0000 C 0 0 -5.7692 12.3568 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 7 2 0 7 8 1 0 8 13 1 0 9 10 1 0 10 8 2 0 11 14 1 0 12 3 1 0 13 11 1 0 14 12 1 0 15 2 2 0 16 6 1 6 17 16 1 0 18 11 2 0 19 1 1 0 20 4 1 0 5 21 1 1 22 12 2 0 23 19 1 0 24 20 2 0 25 17 1 0 26 16 1 0 27 26 1 0 23 21 1 0 3 4 2 0 22 24 1 0 9 6 1 0 25 27 1 0 M END > 91166 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 4.6021 $$$$ SciTegic07090714062D 27 30 0 0 1 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 2 0 0 0 -3.9086 1.5029 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 1 0 0 0 1.2915 5.9981 0.0000 N 0 0 -0.0038 3.7460 0.0000 C 0 0 2.5918 5.2503 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -0.0063 5.2460 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 3.6321 1.3486 0.0000 O 0 0 3.6345 3.1520 0.0000 O 0 0 -3.9097 3.0028 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 1.2895 7.1981 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -5.2093 3.7519 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 2 5 1 0 3 2 1 0 4 1 2 0 5 1 1 0 6 2 2 0 7 4 1 0 8 3 2 0 9 6 1 0 10 6 1 1 11 1 1 0 12 9 2 0 13 10 1 0 14 18 1 0 15 10 1 0 16 13 1 0 17 7 2 0 18 15 1 0 19 8 1 0 20 9 1 0 13 21 1 1 22 11 1 0 23 11 1 0 24 14 1 0 25 23 1 0 26 22 1 0 27 25 1 0 7 3 1 0 27 26 1 0 12 8 1 0 14 16 1 0 M END > 74332 > J. Med. Chem. 43(22)-2000 4126-4134 > CDK2 > 5.0137 $$$$ SciTegic07090714062D 27 31 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 4.7449 -1.9139 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 6.0238 -2.6450 0.0000 N 0 0 5.7369 -4.1105 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 4.2520 -4.2847 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 6.6482 -5.3069 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 6.0407 -6.6999 0.0000 C 0 0 3.6424 -5.6596 0.0000 C 0 0 4.6066 -0.7219 0.0000 O 0 0 -0.9991 2.7132 0.0000 O 0 0 4.5559 -6.8741 0.0000 C 0 0 6.9347 -7.9053 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 8.4251 -7.7340 0.0000 C 0 0 6.3383 -9.2817 0.0000 C 0 0 7.2319 -10.4865 0.0000 C 0 0 9.3186 -8.9388 0.0000 C 0 0 8.7220 -10.3150 0.0000 C 0 0 2 6 2 0 3 5 2 0 4 2 1 0 5 1 1 0 6 3 1 0 7 4 1 0 8 10 1 0 9 1 2 0 10 2 1 0 11 9 1 0 12 1 1 0 13 8 2 0 14 12 1 0 15 19 2 0 16 10 2 0 17 4 2 0 18 12 2 0 19 16 1 0 20 15 1 0 21 5 1 0 22 14 1 0 23 20 2 0 24 20 1 0 25 24 2 0 26 23 1 0 27 25 1 0 11 3 1 0 22 21 1 0 7 8 1 0 15 13 1 0 27 26 2 0 M END > 104514 > Bioorg. Med. Chem. Lett. 13(11)-2003 1939-1942 > CDK2/cyclin A > 5.2441 $$$$ SciTegic07090714062D 27 30 0 0 0 0 999 V2000 5.5137 8.6406 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 6.9819 8.9520 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 7.4472 10.3788 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 8.8666 10.8229 0.0000 N 0 0 5.0484 7.2137 0.0000 C 0 0 6.5576 11.5707 0.0000 S 0 0 4.7114 9.5330 0.0000 O 0 0 5.8852 9.7816 0.0000 O 0 0 3.6500 2.9355 0.0000 N 0 0 3.7889 0.0269 0.0000 O 0 0 8.8651 12.3229 0.0000 C 0 0 7.4381 12.7851 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 7 2 0 3 2 1 0 4 1 1 0 5 3 1 0 6 4 1 0 7 15 1 0 8 2 1 0 9 8 2 0 10 6 2 0 11 1 1 0 12 6 1 0 13 1 2 0 14 1 2 0 15 21 1 0 16 3 2 0 17 10 1 0 18 12 1 0 19 11 1 0 20 11 2 0 21 23 2 0 22 19 2 0 23 20 1 0 24 8 1 0 25 9 1 0 26 24 2 0 27 26 1 0 21 22 1 0 18 17 2 0 5 9 1 0 25 27 2 0 M END > 90700 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 6.0000 $$$$ SciTegic07090714062D 27 30 0 0 0 0 999 V2000 -6.2219 1.4621 0.0000 N 0 0 -7.5133 0.6990 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -7.4980 -0.8010 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -4.9001 -0.7745 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -8.8221 1.4334 0.0000 N 0 0 -6.1914 -1.5377 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -10.1131 0.6680 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -11.4219 1.4024 0.0000 C 0 0 -12.7129 0.6370 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -11.4362 2.6023 0.0000 O 0 0 -6.1792 -2.7376 0.0000 C 0 0 -14.0221 1.3691 0.0000 C 0 0 -12.6925 -0.8629 0.0000 C 0 0 -13.9812 -1.6306 0.0000 C 0 0 -15.3108 0.6015 0.0000 C 0 0 -15.2903 -0.8984 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 14 2 0 5 2 1 0 6 13 1 0 7 9 1 0 8 3 2 0 9 17 1 0 10 3 1 0 11 2 1 0 12 8 1 0 13 15 2 0 14 6 1 0 15 10 1 0 16 11 1 0 17 20 2 0 18 16 1 0 19 18 1 0 20 15 1 0 21 18 1 0 22 12 1 0 23 19 2 0 24 19 1 0 25 24 2 0 26 23 1 0 27 25 1 0 5 12 2 0 9 6 2 0 4 7 1 0 27 26 2 0 M END > 113949 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.4089 $$$$ SciTegic07090714062D 27 30 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -7.0488 -4.8023 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.5777 -4.5050 0.0000 C 0 0 -5.8924 -2.1826 0.0000 O 0 0 -7.5296 -6.2232 0.0000 C 0 0 -8.0391 -3.6755 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -11.8447 -6.8251 0.0000 N 0 0 -9.0005 -6.5173 0.0000 C 0 0 -9.5100 -3.9697 0.0000 C 0 0 -9.9907 -5.3906 0.0000 C 0 0 3.1582 -2.2245 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -11.4618 -5.6879 0.0000 C 0 0 4.3507 -2.0910 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 2 1 0 7 9 1 0 8 4 2 0 9 1 2 0 10 8 1 0 11 10 1 0 12 14 1 0 13 3 2 0 14 11 1 0 15 11 2 0 16 12 1 0 17 12 1 0 18 6 2 0 19 8 1 0 20 26 1 0 21 16 1 0 22 17 1 0 23 22 1 0 24 9 1 0 25 18 1 0 26 23 1 0 27 24 1 0 7 5 1 0 6 4 1 0 25 19 2 0 23 21 1 0 M END > 106966 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 6.6198 $$$$ SciTegic07090714062D 27 29 0 0 0 0 999 V2000 5.1894 -6.0109 0.0000 C 0 0 5.3273 -7.4917 0.0000 S 0 0 6.5408 -5.3899 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 9.7577 -13.0894 0.0000 C 0 0 10.9712 -10.9875 0.0000 N 0 0 6.7945 -7.8036 0.0000 C 0 0 8.7540 -11.9747 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 11.1280 -12.4793 0.0000 C 0 0 9.5128 -10.6956 0.0000 C 0 0 7.5445 -6.5046 0.0000 C 0 0 9.4462 -14.5549 0.0000 C 0 0 7.4067 -9.1711 0.0000 S 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 8.8996 -9.3258 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 8.3052 -14.9265 0.0000 C 0 0 10.3383 -15.3576 0.0000 C 0 0 9.1973 -15.7288 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 8 1 0 6 11 2 0 7 2 1 0 8 11 1 0 9 4 1 0 10 6 1 0 11 17 1 0 12 3 1 0 13 5 1 0 14 7 1 0 15 9 2 0 16 9 1 0 17 14 1 0 18 16 1 0 19 18 1 0 20 13 1 0 21 13 1 0 22 13 1 0 23 19 2 0 24 19 1 0 25 24 2 0 26 23 1 0 27 25 1 0 7 12 2 0 5 10 2 0 27 26 2 0 M END > 105413 > J. Med. Chem. 45(18)-2002 3905-3927 > CDK2/cyclin E > 6.8239 $$$$ SciTegic07090714062D 27 31 0 0 0 0 999 V2000 3.6552 -2.9294 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.7165 -1.9222 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.2488 -4.2866 0.0000 C 0 0 6.0283 -2.6552 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 5.7345 -4.1193 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 3.6328 -5.6586 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 4.5671 -0.7316 0.0000 O 0 0 -0.9991 2.7132 0.0000 O 0 0 -0.8433 -6.1277 0.0000 N 0 0 2.1409 -5.8220 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.6402 -5.3200 0.0000 C 0 0 4.5406 -6.8774 0.0000 C 0 0 6.0262 -6.7101 0.0000 C 0 0 0.0353 -7.3434 0.0000 C 0 0 -0.2297 -4.7589 0.0000 C 0 0 1.5274 -7.1905 0.0000 C 0 0 1.2625 -4.6059 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 5 1 0 5 1 2 0 6 4 2 0 7 1 1 0 8 3 1 0 9 11 1 0 10 7 1 0 11 4 1 0 12 2 1 0 13 7 2 0 14 20 1 0 15 3 2 0 16 12 2 0 17 25 1 0 18 13 1 0 19 6 1 0 20 19 1 0 21 10 2 0 22 13 1 0 23 22 2 0 24 26 1 0 25 27 1 0 26 18 1 0 27 18 1 0 8 10 1 0 23 21 1 0 2 9 2 0 17 24 1 0 14 12 1 0 M END > 104513 > Bioorg. Med. Chem. Lett. 13(11)-2003 1939-1942 > CDK2/cyclin A > 7.3098 $$$$ SciTegic07090714062D 27 31 0 0 1 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -3.6187 -1.4919 0.0000 N 0 0 -2.2878 5.2708 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 -3.0306 6.4828 0.0000 C 0 0 -1.5306 6.4739 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 1 0 0 0 -3.6404 -7.1928 0.0000 N 0 0 -3.6365 -5.9928 0.0000 C 0 0 1 0 0 0 -4.9282 -3.7385 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 3.5643 -3.1717 0.0000 C 0 0 1.2071 -3.7498 0.0000 C 0 0 1.9971 -5.0249 0.0000 C 0 0 3.4539 -4.6676 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 3 1 0 6 7 1 0 7 4 2 0 8 3 1 0 9 2 1 0 10 8 1 0 11 7 1 0 12 16 1 0 13 2 1 0 14 12 1 0 15 12 1 0 16 10 1 0 17 11 1 6 19 18 1 1 19 23 1 0 20 17 1 0 21 17 1 0 22 20 1 0 23 21 1 0 24 13 1 0 25 13 1 0 26 25 1 0 27 24 1 0 6 8 2 0 5 9 2 0 27 26 1 0 19 22 1 0 14 15 1 0 M END > 85190 > J. Med. Chem. 44(4)-2001 524-530 > CDK2 > 7.6198 $$$$ SciTegic07090714062D 27 30 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.2026 3.8859 0.0000 N 0 0 -0.9982 3.0140 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 -1.7246 5.3077 0.0000 N 0 0 4.7123 9.5337 0.0000 O 0 0 6.6878 8.8884 0.0000 O 0 0 0.2243 3.8612 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 3.7889 0.0269 0.0000 O 0 0 5.8863 9.7813 0.0000 N 0 0 -0.2247 5.2924 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 11 1 0 3 1 1 0 4 1 1 0 5 4 1 0 6 3 1 0 7 1 2 0 8 3 2 0 9 10 2 0 10 8 1 0 11 21 1 0 12 9 1 0 13 2 2 0 14 2 2 0 15 10 1 0 16 7 1 0 17 4 2 0 18 2 1 0 19 15 2 0 20 23 1 0 21 24 2 0 22 16 1 0 23 22 2 0 24 22 1 0 25 6 2 0 26 8 1 0 27 26 2 0 5 6 1 0 27 25 1 0 11 20 2 0 19 12 1 0 M END > 90636 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 7.7212 $$$$ SciTegic07090714062D 27 31 0 0 0 0 999 V2000 -9.3313 -1.4958 0.0000 C 0 0 -10.9413 -3.2668 0.0000 N 0 0 -9.4761 -2.9697 0.0000 C 0 0 -11.6706 -1.9636 0.0000 N 0 0 -10.6831 -0.8704 0.0000 C 0 0 -8.0292 -0.7496 0.0000 C 0 0 -6.7326 -1.5038 0.0000 N 0 0 -5.4311 -0.7581 0.0000 C 0 0 -11.4345 -4.6876 0.0000 N 0 0 0.0000 -0.7623 0.0000 C 0 0 -4.1323 -1.5102 0.0000 N 0 0 -1.4884 -1.5247 0.0000 C 0 0 -5.4263 0.7420 0.0000 N 0 0 -8.4684 -4.0861 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 0.7442 -1.6517 0.0000 O 0 0 0.7805 1.6880 0.0000 O 0 0 -10.4232 -5.8219 0.0000 C 0 0 -8.9580 -5.5248 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -8.0243 0.7504 0.0000 C 0 0 -6.7229 1.4962 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 2.9404 0.0000 0.0000 C 0 0 2.2325 -1.4158 0.0000 C 0 0 2.2507 1.3976 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 5 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 12 1 0 11 8 1 0 12 16 2 0 13 23 2 0 14 3 1 0 15 21 1 0 16 11 1 0 17 10 1 0 18 15 1 0 19 20 1 0 20 14 2 0 21 24 2 0 22 6 2 0 23 22 1 0 24 16 1 0 25 26 1 0 26 17 1 0 27 18 1 0 4 2 1 0 13 8 1 0 19 9 2 0 15 10 2 0 27 25 1 0 M END > 132231 > J. Med. Chem. 47(19)-2004 4716-4730 > CDK2 > 8.2218 $$$$ SciTegic07090714062D 27 30 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -5.2262 3.2840 0.0000 N 0 0 -3.6168 1.4950 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 4.7123 9.5337 0.0000 O 0 0 6.6878 8.8884 0.0000 O 0 0 -5.9732 1.9832 0.0000 C 0 0 -4.9669 0.8708 0.0000 O 0 0 3.6500 2.9355 0.0000 N 0 0 -3.7582 2.9755 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 5.8863 9.7813 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 2 12 1 0 3 1 1 0 4 1 1 0 5 3 1 0 6 1 2 0 7 4 2 0 8 4 1 0 9 18 1 0 10 11 1 0 11 8 2 0 12 24 1 0 13 2 2 0 14 2 2 0 15 16 1 0 16 10 1 0 17 6 1 0 18 10 2 0 19 3 2 0 20 2 1 0 21 7 1 0 22 11 1 0 23 26 1 0 24 27 2 0 25 17 1 0 26 25 2 0 27 25 1 0 5 7 1 0 21 22 2 0 23 12 2 0 9 15 2 0 M END > 90623 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 8.6021 $$$$ SciTegic07090714062D 27 29 0 0 0 0 999 V2000 -3.3372 5.2929 0.0000 N 0 0 -4.2161 6.5062 0.0000 C 0 0 -1.8372 5.2877 0.0000 C 0 0 -1.3786 3.8595 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8056 3.8679 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 -5.7091 6.3524 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -3.7262 7.6017 0.0000 O 0 0 -6.5908 7.5659 0.0000 C 0 0 -6.3192 4.9820 0.0000 C 0 0 3.6377 -2.1009 0.0000 N 0 0 -1.1285 6.2561 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -5.6139 4.0112 0.0000 F 0 0 -6.1028 8.6621 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -8.6927 6.0387 0.0000 C 0 0 -7.8110 4.8252 0.0000 C 0 0 -8.0826 7.4091 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 9 1 0 8 2 1 0 9 19 1 0 10 5 1 0 11 7 2 0 12 7 2 0 13 2 2 0 14 8 1 0 15 8 2 0 16 7 1 0 17 3 1 0 18 23 1 0 19 24 2 0 20 10 1 0 21 15 1 0 22 14 1 0 23 20 2 0 24 20 1 0 25 26 2 0 26 15 1 0 27 14 2 0 5 4 1 0 25 27 1 0 18 9 2 0 M END > 152666 > J. Med. Chem. 48(13)-2005 4208-4211 > CDK2/cyclin A > 8.6990 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -9.1121 1.4882 0.0000 N 0 0 1.2964 1.4973 0.0000 N 0 0 -3.9146 2.9973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -11.7101 2.9885 0.0000 O 0 0 -5.2138 3.7472 0.0000 C 0 0 -2.6157 3.7477 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9152 5.9974 0.0000 C 0 0 -2.6160 5.2477 0.0000 C 0 0 -5.2141 5.2472 0.0000 C 0 0 -3.9155 7.1974 0.0000 F 0 0 -6.5121 1.4924 0.0000 C 0 0 -7.8109 0.7403 0.0000 C 0 0 -10.4113 0.7384 0.0000 C 0 0 -9.1120 2.9883 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -10.4110 3.7384 0.0000 C 0 0 -11.7103 1.4885 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 1 1 0 6 21 1 0 7 3 2 0 8 4 1 0 9 10 1 0 10 5 2 0 11 4 1 0 12 25 1 0 13 8 2 0 14 8 1 0 15 2 1 0 16 17 1 0 17 14 2 0 18 13 1 0 19 16 1 0 20 11 1 0 21 20 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 23 1 0 26 22 1 0 27 9 2 0 28 27 1 0 3 9 1 0 16 18 2 0 24 28 2 0 12 26 1 0 M END > 113912 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.0000 $$$$ SciTegic07090714062D 28 32 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.0817 8.0525 0.0000 C 0 0 -4.8569 6.3974 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.3936 8.7798 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -5.4907 7.7569 0.0000 N 0 0 -1.7815 2.9619 0.0000 N 0 0 -5.9614 10.8511 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -4.5791 10.2666 0.0000 C 0 0 -3.9724 3.7939 0.0000 O 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -6.2837 12.3030 0.0000 C 0 0 -7.2244 10.0657 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -8.3598 11.0459 0.0000 C 0 0 -7.7784 12.4287 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 12 1 0 7 14 1 0 8 6 1 0 9 6 2 0 10 3 1 0 11 8 2 0 12 7 1 0 13 9 1 0 14 10 1 0 15 17 1 0 16 2 2 0 17 11 1 0 18 7 2 0 19 1 1 0 20 4 1 0 21 5 1 0 22 10 2 0 23 19 1 0 24 15 1 0 25 15 1 0 26 20 2 0 27 25 1 0 28 24 1 0 23 21 1 0 3 4 2 0 22 26 1 0 13 11 1 0 28 27 1 0 M END > 91164 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 5.1249 $$$$ SciTegic07090714062D 28 31 0 0 1 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 2 0 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 1 0 0 0 1.2915 5.9981 0.0000 N 0 0 -3.9091 1.5019 0.0000 S 0 0 -0.0038 3.7460 0.0000 C 0 0 2.5918 5.2503 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -0.0063 5.2460 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 3.6321 1.3486 0.0000 O 0 0 3.6345 3.1520 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 1.2895 7.1981 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -2.6050 3.7481 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -5.1976 5.2575 0.0000 C 0 0 -3.8958 6.0028 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 6 2 0 6 4 1 0 7 2 1 0 8 1 2 0 9 11 2 0 10 3 1 1 11 8 1 0 12 10 1 0 13 18 1 0 14 5 1 0 15 10 1 0 16 12 1 0 17 4 2 0 18 15 1 0 19 8 1 0 20 9 1 0 12 21 1 1 22 14 1 0 23 13 1 0 24 22 2 0 25 22 1 0 26 25 2 0 27 24 1 0 28 26 1 0 5 7 1 0 9 3 1 0 13 16 1 0 27 28 2 0 M END > 74328 > J. Med. Chem. 43(22)-2000 4126-4134 > CDK2 > 5.1811 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 -10.0689 -1.7753 0.0000 S 0 0 -8.5800 -1.9420 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -7.5687 -0.8342 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -7.8388 -3.2461 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -6.2216 -1.4644 0.0000 C 0 0 -6.3695 -2.9443 0.0000 C 0 0 -10.5502 -0.6761 0.0000 O 0 0 -10.7805 -2.7416 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -3.6217 -1.4865 0.0000 N 0 0 -11.2615 -1.6424 0.0000 N 0 0 -4.9153 -0.7255 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 2 1 1 0 3 8 1 0 4 8 2 0 5 3 2 0 6 7 2 0 7 4 1 0 8 19 1 0 9 2 1 0 10 6 1 0 11 5 1 0 12 2 2 0 13 11 1 0 14 9 1 0 15 12 1 0 16 1 2 0 17 1 2 0 18 7 1 0 19 21 1 0 20 1 1 0 21 14 1 0 22 18 1 0 23 22 1 0 24 23 1 0 25 23 1 0 26 25 1 0 27 24 1 0 28 26 1 0 14 15 2 0 6 5 1 0 10 13 2 0 27 28 1 0 M END > 131057 > J. Med. Chem. 47(15)-2004 3710-3722 > CDK2/cyclin A3 > 5.3010 $$$$ SciTegic07090714062D 28 30 0 0 0 0 999 V2000 2.5951 3.0039 0.0000 S 0 0 2.5972 1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 7.7865 6.0155 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 1.5548 3.6021 0.0000 O 0 0 1.5568 2.4023 0.0000 O 0 0 6.4883 5.2624 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 5.1939 3.0097 0.0000 C 0 0 3.8902 5.2570 0.0000 C 0 0 5.1877 6.0097 0.0000 C 0 0 6.4914 3.7624 0.0000 C 0 0 7.7848 7.2155 0.0000 F 0 0 8.8267 5.4173 0.0000 F 0 0 8.8247 6.6171 0.0000 F 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -6.2395 3.5946 0.0000 F 0 0 2 1 1 0 3 4 1 0 4 2 1 0 5 3 2 0 6 8 2 0 7 13 1 0 8 9 1 0 9 4 2 0 10 1 1 0 11 1 2 0 12 1 2 0 13 17 1 0 14 8 1 0 15 10 2 0 16 10 1 0 17 16 2 0 18 15 1 0 19 7 1 0 20 7 1 0 21 7 1 0 22 5 1 0 23 14 2 0 24 14 1 0 25 26 1 0 26 24 2 0 27 23 1 0 28 25 1 0 13 18 2 0 6 5 1 0 25 27 2 0 M END > 113993 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 5.7305 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 3.6221 -3.0405 0.0000 C 0 0 1.1007 -3.6669 0.0000 C 0 0 -5.0779 -5.2168 0.0000 N 0 0 1.4624 -5.1227 0.0000 C 0 0 3.9838 -4.4963 0.0000 C 0 0 -4.9300 -3.7369 0.0000 C 0 0 -7.2884 -4.2146 0.0000 N 0 0 -6.5472 -5.5187 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 2.9039 -5.5373 0.0000 C 0 0 -6.2772 -3.1068 0.0000 C 0 0 -0.0520 -3.3334 0.0000 Cl 0 0 4.4858 -2.2074 0.0000 Cl 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 3.1933 -6.7019 0.0000 Cl 0 0 2.1812 2.6271 0.0000 C 0 0 3.3556 2.8737 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 3 1 0 6 2 1 0 7 1 1 0 8 3 1 0 9 10 1 0 10 7 2 0 11 6 2 0 12 6 1 0 13 16 1 0 14 12 2 0 15 11 1 0 16 25 1 0 17 21 1 0 18 13 2 0 19 5 2 0 20 14 1 0 21 16 2 0 22 12 1 0 23 11 1 0 24 10 1 0 25 24 1 0 26 20 1 0 27 8 1 0 28 27 1 0 8 4 2 0 9 5 1 0 15 20 2 0 17 18 1 0 M END > 133811 > J. Med. Chem. 47(24)-2004 5894-5911 > CDK2/cyclin E > 6.2076 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 -0.8436 11.9754 0.0000 S 0 0 1.2121 3.8625 0.0000 C 0 0 -1.2149 3.8587 0.0000 N 0 0 0.7463 5.2884 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 -0.7537 5.2860 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 -0.2262 10.6074 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.6225 6.5037 0.0000 N 0 0 -2.0375 12.0955 0.0000 O 0 0 -0.1429 12.9495 0.0000 O 0 0 -1.3367 13.0694 0.0000 N 0 0 5.1945 -3.0045 0.0000 O 0 0 -1.1017 9.3894 0.0000 C 0 0 1.2664 10.4582 0.0000 C 0 0 1.0079 7.8729 0.0000 C 0 0 -0.4847 8.0222 0.0000 C 0 0 1.8834 9.0910 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 2 4 2 0 3 6 1 0 4 12 1 0 5 2 1 0 6 4 1 0 7 9 1 0 8 1 1 0 9 11 1 0 10 5 1 0 11 10 2 0 12 19 1 0 13 1 2 0 14 1 2 0 15 1 1 0 16 27 1 0 17 8 2 0 18 8 1 0 19 21 1 0 20 17 1 0 21 18 2 0 22 7 1 0 23 7 1 0 24 26 1 0 25 10 1 0 26 25 2 0 27 23 1 0 28 22 1 0 20 19 2 0 5 3 2 0 24 9 2 0 16 28 1 0 M END > 119362 > Bioorg. Med. Chem. Lett. 13(18)-2003 2985-2988 > CDK2/cyclin A > 6.3098 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -4.9144 0.7421 0.0000 C 0 0 5.0484 7.2137 0.0000 N 0 0 4.1182 4.3614 0.0000 C 0 0 -6.2151 1.4892 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 -4.9118 -0.4579 0.0000 F 0 0 6.0509 6.0979 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 -7.2530 0.8869 0.0000 F 0 0 -3.6204 2.9950 0.0000 C 0 0 5.5166 8.6396 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 6.6910 8.8862 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 1 1 0 6 3 1 0 7 12 1 0 8 7 1 0 9 4 2 0 10 5 1 0 11 7 2 0 12 2 2 0 13 8 1 0 14 22 1 0 15 10 1 0 16 13 2 0 17 10 2 0 18 15 1 0 19 15 1 0 20 13 1 0 21 18 1 0 22 19 1 0 23 16 1 0 24 8 2 0 25 14 1 0 26 24 1 0 27 26 2 0 28 25 1 0 6 4 1 0 9 11 1 0 14 21 1 0 27 16 1 0 M END > 103770 > Bioorg. Med. Chem. Lett. 13(9)-2003 1577-1580 > CDK2/cyclin A > 6.3468 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -9.1014 -1.5188 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -11.6970 -3.0232 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -7.8042 -0.7641 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -9.0989 -3.0188 0.0000 C 0 0 -10.4018 -0.7710 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -11.6995 -1.5232 0.0000 C 0 0 -10.3967 -3.7710 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 -6.5125 1.4901 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 -12.7352 -3.6250 0.0000 C 0 0 2.3396 3.5967 0.0000 C 0 0 0.2613 3.5999 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 1 1 0 6 2 1 0 7 13 1 0 8 5 1 0 9 8 2 0 10 14 1 0 11 21 1 0 12 4 1 0 13 20 1 0 14 5 2 0 15 2 1 0 16 6 2 0 17 7 1 0 18 7 1 0 19 24 1 0 20 25 2 0 21 18 1 0 22 17 1 0 23 12 1 0 24 23 2 0 25 23 1 0 26 11 1 0 27 15 1 0 28 15 1 0 4 10 2 0 9 6 1 0 19 13 2 0 11 22 1 0 M END > 75446 > J. Med. Chem. 43(24)-2000 4606-4616 > CDK2 > 6.5686 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 3.8990 -0.7508 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 5.2499 -1.3728 0.0000 C 0 0 6.2543 -0.2587 0.0000 C 0 0 7.7446 -0.4131 0.0000 N 0 0 10.9998 1.8620 0.0000 C 0 0 12.4870 1.8486 0.0000 C 0 0 4.0377 0.7299 0.0000 C 0 0 8.6258 0.8018 0.0000 C 0 0 11.7304 4.1547 0.0000 N 0 0 5.5052 1.0408 0.0000 S 0 0 12.9464 3.2765 0.0000 C 0 0 10.1186 0.6471 0.0000 N 0 0 10.5194 3.2695 0.0000 N 0 0 14.3724 3.7443 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 15.7743 3.5336 0.0000 C 0 0 15.1812 4.9113 0.0000 C 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 8.1365 1.8975 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.4917 -2.5481 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 4 1 0 6 13 1 0 7 6 2 0 8 1 2 0 9 5 1 0 10 14 1 0 11 8 1 0 12 7 1 0 13 9 1 0 14 6 1 0 15 12 1 0 16 2 1 0 17 15 1 0 18 15 1 0 19 2 2 0 20 2 2 0 21 9 2 0 22 16 2 0 23 16 1 0 24 3 1 0 25 26 1 0 26 23 2 0 27 22 1 0 28 25 1 0 4 11 1 0 25 27 2 0 12 10 2 0 18 17 1 0 M END > 113905 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.6716 $$$$ SciTegic07090714062D 28 32 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 4.4050 -2.8886 0.0000 C 0 0 3.1160 -3.6558 0.0000 C 0 0 -7.0488 -4.8023 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.5777 -4.5050 0.0000 C 0 0 -5.8924 -2.1826 0.0000 O 0 0 -7.5296 -6.2232 0.0000 C 0 0 -8.0391 -3.6755 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -11.8447 -6.8251 0.0000 N 0 0 -9.0005 -6.5173 0.0000 C 0 0 -9.5100 -3.9697 0.0000 C 0 0 -9.9907 -5.3906 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -11.4618 -5.6879 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 2 0 6 3 1 0 7 2 1 0 8 4 1 0 9 6 2 0 10 4 1 0 11 9 1 0 12 11 1 0 13 10 1 0 14 10 1 0 15 17 1 0 16 3 2 0 17 12 1 0 18 12 2 0 19 15 1 0 20 15 1 0 21 7 2 0 22 9 1 0 23 28 1 0 24 19 1 0 25 20 1 0 26 25 1 0 27 21 1 0 28 26 1 0 8 5 1 0 7 6 1 0 13 14 1 0 27 22 2 0 26 24 1 0 M END > 106968 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 7.2596 $$$$ SciTegic07090714062D 28 32 0 0 0 0 999 V2000 -6.2216 1.4644 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 -6.3573 2.9212 0.0000 C 0 0 -7.5620 0.8337 0.0000 C 0 0 -7.8272 3.2332 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 -8.5700 1.9377 0.0000 C 0 0 -8.0017 -0.6046 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -9.9267 -4.7600 0.0000 N 0 0 -9.9445 -2.3537 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -9.4874 -0.9242 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1809 -1.0256 0.0000 O 0 0 3.1659 1.0704 0.0000 O 0 0 -11.3554 -4.3030 0.0000 C 0 0 -11.3624 -2.8030 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 0 -9.0507 -3.5424 0.0000 C 0 0 -5.4608 3.7189 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -10.0423 1.6304 0.0000 C 0 0 -10.4954 0.1798 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 12 1 0 3 1 1 0 4 1 1 0 5 3 1 0 6 1 2 0 7 4 2 0 8 4 1 0 9 23 2 0 10 21 1 0 11 14 1 0 12 9 1 0 13 15 1 0 14 8 2 0 15 26 2 0 16 2 2 0 17 2 2 0 18 19 1 0 19 11 1 0 20 6 1 0 21 11 2 0 22 3 2 0 23 27 1 0 24 7 1 0 25 14 1 0 26 28 1 0 27 20 1 0 28 27 2 0 5 7 1 0 24 25 2 0 15 9 1 0 18 10 2 0 13 2 1 0 M END > 90709 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 8.0506 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 4.2449 4.2986 0.0000 C 0 0 4.7388 1.9224 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 -2.2894 3.7767 0.0000 C 0 0 0.3086 3.7509 0.0000 C 0 0 0.3235 5.2508 0.0000 C 0 0 -2.2745 5.2767 0.0000 C 0 0 -0.9680 6.0137 0.0000 C 0 0 3.4943 5.5953 0.0000 O 0 0 -0.9561 7.2136 0.0000 N 0 0 4.0925 6.6356 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 1 0 6 4 1 0 7 1 2 0 8 5 1 0 9 2 1 0 10 7 1 0 11 3 1 0 12 10 2 0 13 10 1 0 14 19 1 0 15 12 1 0 16 13 1 0 17 6 2 0 18 6 2 0 19 9 2 0 20 5 2 0 21 11 1 0 22 11 1 0 23 22 1 0 24 21 1 0 25 23 1 0 26 12 1 0 27 25 1 0 28 26 1 0 8 9 1 0 15 16 2 0 14 4 2 0 25 24 1 0 M END > 98685 > Bioorg. Med. Chem. 11(8)-2003 1873-1881 > CDK2/cyclin E > 8.3010 $$$$ SciTegic07090714062D 28 31 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.2449 4.2986 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 4.7388 1.9224 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6302 2.4865 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 -4.8881 5.2761 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 3.4943 5.5953 0.0000 O 0 0 -2.2900 5.2700 0.0000 C 0 0 -3.5944 3.0231 0.0000 C 0 0 -4.8917 3.7761 0.0000 C 0 0 -3.5873 6.0231 0.0000 C 0 0 4.0925 6.6356 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 2 2 0 5 1 1 0 6 3 1 0 7 1 2 0 8 5 1 0 9 2 1 0 10 7 1 0 11 10 2 0 12 4 1 0 13 10 1 0 14 19 1 0 15 11 1 0 16 13 1 0 17 6 2 0 18 6 2 0 19 9 2 0 20 5 2 0 21 26 1 0 22 12 1 0 23 11 1 0 24 22 1 0 25 22 1 0 26 25 1 0 27 24 1 0 28 23 1 0 8 9 1 0 15 16 2 0 14 3 2 0 21 27 1 0 M END > 98684 > Bioorg. Med. Chem. 11(8)-2003 1873-1881 > CDK2/cyclin E > 8.3010 $$$$ SciTegic07090714062D 28 31 0 0 1 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.2449 4.2986 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 4.7388 1.9224 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6302 2.4865 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 2 0 0 0 -2.4279 5.2511 0.0000 C 0 0 3.4943 5.5953 0.0000 O 0 0 -3.8944 5.5664 0.0000 C 0 0 2 0 0 0 -3.6464 3.1521 0.0000 C 0 0 -4.6474 4.2692 0.0000 C 0 0 -4.3799 6.6638 0.0000 O 0 0 4.0925 6.6356 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 2 2 0 5 1 1 0 6 3 1 0 7 1 2 0 8 5 1 0 9 2 1 0 10 7 1 0 11 10 2 0 12 4 1 0 13 10 1 0 14 19 1 0 15 11 1 0 16 13 1 0 17 6 2 0 18 6 2 0 19 9 2 0 20 5 2 0 21 12 1 1 22 21 1 0 23 11 1 0 24 22 1 0 25 21 1 0 26 25 1 0 24 27 1 6 28 23 1 0 8 9 1 0 15 16 2 0 14 3 2 0 24 26 1 0 M END > 98682 > Bioorg. Med. Chem. 11(8)-2003 1873-1881 > CDK2/cyclin E > 8.3010 $$$$ SciTegic07090714062D 28 32 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.2178 -5.2663 0.0000 C 0 0 3.7930 -5.7355 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2184 2.9893 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -4.9210 3.7422 0.0000 C 0 0 -7.2590 3.5870 0.0000 O 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 1 2 0 6 9 2 0 7 1 1 0 8 5 1 0 9 11 1 0 10 7 1 0 11 2 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 6 1 0 16 10 2 0 17 9 1 0 18 15 1 0 19 15 2 0 20 21 2 0 21 19 1 0 22 18 2 0 23 20 1 0 24 17 2 0 25 17 1 0 26 25 2 0 27 24 1 0 28 26 1 0 8 3 1 0 13 14 1 0 6 4 1 0 28 27 2 0 20 22 1 0 M END > 119596 > Bioorg. Med. Chem. Lett. 13(18)-2003 3059-3062 > CDK2/cyclin A > 8.3010 $$$$ SciTegic07090714062D 28 30 0 0 0 0 999 V2000 -3.3372 5.2929 0.0000 N 0 0 -1.3786 3.8595 0.0000 N 0 0 -1.8372 5.2877 0.0000 C 0 0 -4.2161 6.5062 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8056 3.8679 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 -5.7091 6.3524 0.0000 N 0 0 -6.5895 7.5678 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -3.7262 7.6017 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -8.0819 7.4162 0.0000 C 0 0 -5.9748 8.9361 0.0000 C 0 0 3.6377 -2.1009 0.0000 N 0 0 -1.1285 6.2561 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -4.7809 9.0575 0.0000 F 0 0 -8.5738 6.3216 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -8.3446 10.0010 0.0000 C 0 0 -6.8523 10.1526 0.0000 C 0 0 -8.9594 8.6327 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 1 0 5 6 2 0 6 1 1 0 7 10 1 0 8 4 1 0 9 8 1 0 10 20 1 0 11 5 1 0 12 4 2 0 13 7 2 0 14 7 2 0 15 9 2 0 16 9 1 0 17 7 1 0 18 3 1 0 19 24 1 0 20 25 2 0 21 11 1 0 22 16 1 0 23 15 1 0 24 21 2 0 25 21 1 0 26 27 1 0 27 16 2 0 28 15 1 0 5 2 1 0 28 26 2 0 19 10 2 0 M END > 152678 > J. Med. Chem. 48(13)-2005 4208-4211 > CDK2/cyclin A > 9.3010 $$$$ SciTegic07090714062D 29 32 0 0 0 0 999 V2000 -6.7945 7.8036 0.0000 N 0 0 -5.3273 7.4917 0.0000 C 0 0 -7.4049 9.1746 0.0000 C 0 0 -5.1894 6.0109 0.0000 C 0 0 -7.5445 6.5046 0.0000 N 0 0 -6.5408 5.3898 0.0000 N 0 0 -6.7499 10.5045 0.0000 C 0 0 -8.8831 9.3469 0.0000 N 0 0 -7.8377 11.5373 0.0000 N 0 0 -9.1561 10.8219 0.0000 O 0 0 -3.8912 5.2578 0.0000 C 0 0 -4.2042 8.4833 0.0000 C 0 0 -2.7811 8.0065 0.0000 N 0 0 -2.8509 5.8560 0.0000 O 0 0 -5.5686 10.7156 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 -3.8933 3.7570 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.6552 8.9976 0.0000 C 0 0 -2.4856 6.5358 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.2339 8.5182 0.0000 C 0 0 -1.0643 6.0564 0.0000 C 0 0 0.0616 7.0476 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 1 1 0 6 5 2 0 7 3 1 0 8 3 2 0 9 7 2 0 10 8 1 0 11 4 1 0 12 2 1 0 13 12 1 0 14 11 2 0 15 7 1 0 16 23 1 0 17 11 1 0 18 17 1 0 19 24 1 0 20 13 1 0 21 13 1 0 22 25 1 0 23 26 2 0 24 18 1 0 25 19 2 0 26 19 1 0 27 20 1 0 28 21 1 0 29 28 1 0 6 4 1 0 9 10 1 0 29 27 1 0 16 22 2 0 M END > 112546 > J. Med. Chem. 46(15)-2003 3333-3341 > CDK2 > 3.9245 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.0817 8.0525 0.0000 C 0 0 -4.8569 6.3974 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.3936 8.7798 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -5.4907 7.7569 0.0000 N 0 0 -1.7815 2.9619 0.0000 N 0 0 -5.9614 10.8511 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -4.5791 10.2666 0.0000 C 0 0 -3.9724 3.7939 0.0000 O 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -6.1493 12.3393 0.0000 C 0 0 -7.1564 9.9444 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -8.5391 10.5258 0.0000 C 0 0 -7.5321 12.9207 0.0000 C 0 0 -8.7270 12.0140 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 12 1 0 7 14 1 0 8 6 1 0 9 6 2 0 10 3 1 0 11 8 2 0 12 7 1 0 13 9 1 0 14 10 1 0 15 17 1 0 16 2 2 0 17 11 1 0 18 7 2 0 19 1 1 0 20 4 1 0 21 5 1 0 22 10 2 0 23 19 1 0 24 15 1 0 25 15 1 0 26 20 2 0 27 25 1 0 28 24 1 0 29 27 1 0 23 21 1 0 3 4 2 0 22 26 1 0 13 11 1 0 29 28 1 0 M END > 91165 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 4.9208 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.0817 8.0525 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.8569 6.3974 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -4.3936 8.7798 0.0000 N 0 0 -5.4907 7.7569 0.0000 C 0 0 -1.7815 2.9619 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.9724 3.7939 0.0000 O 0 0 -7.4472 9.4658 0.0000 N 0 0 -6.9608 8.0460 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -8.9198 9.7554 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -9.5322 11.1107 0.0000 C 0 0 -9.9955 8.7283 0.0000 C 0 0 -11.3074 9.4557 0.0000 C 0 0 -11.0210 10.9281 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 11 1 0 7 14 1 0 8 6 2 0 9 3 1 0 10 6 1 0 11 7 1 0 12 8 1 0 13 10 2 0 14 9 1 0 15 2 2 0 16 7 2 0 17 18 1 0 18 13 1 0 19 1 1 0 20 4 1 0 21 5 1 0 22 9 2 0 23 17 1 0 24 19 1 0 25 20 2 0 26 23 1 0 27 23 1 0 28 27 1 0 29 26 1 0 24 21 1 0 3 4 2 0 22 25 1 0 12 13 1 0 29 28 1 0 M END > 91162 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 5.0132 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 13.2599 -1.9757 0.0000 C 0 0 13.6856 -3.4140 0.0000 C 0 0 11.7728 -1.9540 0.0000 C 0 0 11.2593 -3.3499 0.0000 N 0 0 9.4244 -0.8382 0.0000 C 0 0 12.4492 -4.2633 0.0000 N 0 0 10.9205 -0.7187 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 15.1001 -3.9153 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 16.0808 -4.9390 0.0000 C 0 0 16.4535 -3.4861 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 8.5721 0.3971 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 8.9094 -1.9221 0.0000 O 0 0 7.0761 0.2776 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 9.0871 1.4810 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 3 2 0 5 9 1 0 6 5 2 0 7 17 1 0 8 6 1 0 9 7 1 0 10 1 1 0 11 2 1 0 12 4 1 0 13 10 1 0 14 12 1 0 15 12 1 0 16 1 1 0 17 20 1 0 18 2 2 0 19 7 2 0 20 24 1 0 21 16 2 0 22 16 1 0 23 21 1 0 24 22 2 0 25 11 1 0 26 13 1 0 27 17 1 0 28 25 2 0 29 26 2 0 11 13 2 0 20 23 2 0 29 28 1 0 4 8 1 0 14 15 1 0 M END > 150925 > J. Med. Chem. 48(8)-2005 2944-2956 > CDK2/cyclin A > 5.3233 $$$$ SciTegic07090714062D 29 32 0 0 0 0 999 V2000 -10.1347 -3.6882 0.0000 S 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -8.8299 -2.9467 0.0000 C 0 0 -3.6217 -1.4865 0.0000 N 0 0 -10.1437 -4.8882 0.0000 O 0 0 -11.1697 -3.0808 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -11.1783 -4.2806 0.0000 N 0 0 -4.9153 -0.7255 0.0000 N 0 0 -7.5360 -3.7055 0.0000 C 0 0 -8.8197 -1.4467 0.0000 C 0 0 -6.2216 -1.4644 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -6.2319 -2.9644 0.0000 C 0 0 -7.5156 -0.7056 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 2 7 1 0 3 7 2 0 4 2 2 0 5 6 2 0 6 3 1 0 7 12 1 0 8 5 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 17 1 0 13 1 2 0 14 1 2 0 15 6 1 0 16 1 1 0 17 20 1 0 18 11 2 0 19 11 1 0 20 23 1 0 21 15 1 0 22 18 1 0 23 19 2 0 24 21 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 25 1 0 29 27 1 0 22 20 2 0 4 5 1 0 8 10 2 0 29 28 1 0 M END > 131059 > J. Med. Chem. 47(15)-2004 3710-3722 > CDK2/cyclin A3 > 5.3665 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -9.1014 -1.5188 0.0000 N 0 0 -6.5125 1.4901 0.0000 N 0 0 -5.2109 0.7445 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -11.6970 -3.0232 0.0000 N 0 0 -7.8091 0.7359 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 -9.0989 -3.0188 0.0000 C 0 0 -10.4018 -0.7710 0.0000 C 0 0 -11.6995 -1.5232 0.0000 C 0 0 -10.3967 -3.7710 0.0000 C 0 0 2.5085 3.8599 0.0000 C 0 0 0.0815 3.8559 0.0000 C 0 0 0.5427 5.2832 0.0000 C 0 0 2.0427 5.2857 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 1 1 0 6 2 1 0 7 4 1 0 8 5 1 0 9 8 2 0 10 15 1 0 11 14 1 0 12 13 1 0 13 7 1 0 14 20 2 0 15 5 2 0 16 2 1 0 17 6 2 0 18 24 1 0 19 12 2 0 20 21 1 0 21 13 2 0 22 11 1 0 23 11 1 0 24 23 1 0 25 22 1 0 26 16 1 0 27 16 1 0 28 27 1 0 29 26 1 0 4 10 2 0 6 9 1 0 29 28 1 0 19 14 1 0 25 18 1 0 M END > 150242 > J. Med. Chem. 48(7)-2005 2388-2406 > CDK2/cyclin A > 5.6021 $$$$ SciTegic07090714062D 29 32 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 -3.6168 1.4950 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -4.9144 0.7421 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 8.5244 5.2803 0.0000 N 0 0 -6.2151 1.4892 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 -4.9118 -0.4579 0.0000 F 0 0 7.5257 6.3996 0.0000 C 0 0 8.0544 3.8558 0.0000 C 0 0 -7.2530 0.8869 0.0000 F 0 0 -3.6204 2.9950 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 6.0571 6.0943 0.0000 C 0 0 6.5858 3.5506 0.0000 C 0 0 9.9932 5.5888 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 10.3675 6.7289 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 3 1 0 6 11 1 0 7 1 1 0 8 6 1 0 9 4 2 0 10 6 2 0 11 2 2 0 12 8 1 0 13 7 1 0 14 20 1 0 15 12 2 0 16 13 2 0 17 13 1 0 18 12 1 0 19 24 1 0 20 25 1 0 21 15 1 0 22 8 2 0 23 17 1 0 24 23 1 0 25 23 1 0 26 14 1 0 27 22 1 0 28 27 2 0 29 26 1 0 5 4 1 0 9 10 1 0 14 19 1 0 28 15 1 0 M END > 103771 > Bioorg. Med. Chem. Lett. 13(9)-2003 1577-1580 > CDK2/cyclin A > 6.2676 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 5.4968 -6.0706 0.0000 N 0 0 3.1463 -2.2361 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 4.7114 -4.7918 0.0000 C 0 0 -5.4817 -4.2199 0.0000 O 0 0 4.6409 -2.1947 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 7.0628 -8.6296 0.0000 O 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 6.9964 -6.0324 0.0000 C 0 0 4.7803 -7.3885 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -5.8924 -2.1826 0.0000 C 0 0 5.5633 -8.6680 0.0000 C 0 0 7.7793 -7.3118 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 1 2 0 7 2 1 0 8 6 1 0 9 5 2 0 10 9 1 0 11 15 1 0 12 6 1 0 13 10 1 0 14 3 2 0 15 19 1 0 16 13 2 0 17 12 2 0 18 12 1 0 19 18 2 0 20 17 1 0 21 28 1 0 22 7 2 0 23 9 1 0 24 11 1 0 25 11 1 0 26 22 1 0 27 13 1 0 28 25 1 0 29 24 1 0 8 4 1 0 7 5 1 0 15 20 2 0 26 23 2 0 21 29 1 0 M END > 106943 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 6.4318 $$$$ SciTegic07090714062D 29 32 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 4.7123 9.5337 0.0000 O 0 0 6.6878 8.8884 0.0000 O 0 0 3.6500 2.9355 0.0000 N 0 0 3.7889 0.0269 0.0000 O 0 0 5.8863 9.7813 0.0000 N 0 0 3.5808 6.9034 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -2.2901 5.2700 0.0000 C 0 0 -3.5944 3.0231 0.0000 C 0 0 -4.8917 3.7761 0.0000 C 0 0 -3.5873 6.0231 0.0000 C 0 0 -4.8881 5.2761 0.0000 C 0 0 2 1 1 0 3 9 1 0 4 1 1 0 5 4 1 0 6 2 1 0 7 1 2 0 8 2 2 0 9 16 2 0 10 8 1 0 11 3 2 0 12 3 2 0 13 7 1 0 14 4 2 0 15 3 1 0 16 21 1 0 17 20 2 0 18 13 1 0 19 10 1 0 20 18 1 0 21 18 2 0 22 6 2 0 23 8 1 0 24 23 2 0 25 19 2 0 26 19 1 0 27 26 2 0 28 25 1 0 29 27 1 0 5 6 1 0 24 22 1 0 9 17 1 0 29 28 2 0 M END > 90632 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 7.8861 $$$$ SciTegic07090714062D 29 33 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 4.6255 -2.3371 0.0000 C 0 0 4.9728 -3.7963 0.0000 C 0 0 2.5536 -3.6012 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 3.6923 -4.5776 0.0000 S 0 0 -7.0488 -4.8023 0.0000 N 0 0 -5.5777 -4.5050 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.8924 -2.1826 0.0000 O 0 0 -9.9907 -5.3906 0.0000 O 0 0 6.0805 -4.2577 0.0000 Cl 0 0 -7.5296 -6.2232 0.0000 C 0 0 -8.0391 -3.6755 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -9.5100 -3.9697 0.0000 C 0 0 -9.0005 -6.5173 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 2 0 6 3 1 0 7 4 1 0 8 2 1 0 9 4 1 0 10 6 2 0 11 15 1 0 12 7 1 0 13 12 2 0 14 7 2 0 15 10 1 0 16 14 1 0 17 18 1 0 18 11 1 0 19 3 2 0 20 11 2 0 21 28 1 0 22 13 1 0 23 17 1 0 24 17 1 0 25 8 2 0 26 10 1 0 27 25 1 0 28 24 1 0 29 23 1 0 5 9 1 0 6 8 1 0 13 16 1 0 26 27 2 0 29 21 1 0 M END > 138273 > Bioorg. Med. Chem. Lett. 14(2)-2004 343-346 > CDK2/cyclin E > 8.0000 $$$$ SciTegic07090714062D 30 33 0 0 0 0 999 V2000 3.8926 1.4991 0.0000 S 0 0 1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 3.8934 2.6991 0.0000 O 0 0 4.9317 0.8987 0.0000 O 0 0 -9.1121 1.4882 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -3.9146 2.9973 0.0000 C 0 0 -5.2138 3.7472 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 4.9322 2.0986 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -6.5121 1.4924 0.0000 C 0 0 -7.8109 0.7403 0.0000 C 0 0 -10.4636 0.8673 0.0000 C 0 0 -9.2498 2.9691 0.0000 C 0 0 -5.2141 5.2472 0.0000 C 0 0 -2.6157 3.7477 0.0000 C 0 0 -11.4671 1.9822 0.0000 C 0 0 -10.7170 3.2811 0.0000 C 0 0 -3.9152 5.9974 0.0000 C 0 0 -2.6160 5.2477 0.0000 C 0 0 2 4 2 0 3 6 1 0 4 1 1 0 5 2 1 0 6 5 2 0 7 3 1 0 8 17 1 0 9 1 2 0 10 1 2 0 11 22 1 0 12 19 1 0 13 7 1 0 14 13 2 0 15 4 1 0 16 1 1 0 17 12 2 0 18 7 1 0 19 15 2 0 20 6 1 0 21 18 1 0 22 21 1 0 23 11 1 0 24 11 1 0 25 14 1 0 26 13 1 0 27 23 1 0 28 24 1 0 29 30 1 0 30 26 2 0 5 12 1 0 3 8 2 0 29 25 2 0 28 27 1 0 M END > 113910 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 3.0000 $$$$ SciTegic07090714062D 30 34 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -3.3829 6.5961 0.0000 C 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.0817 8.0525 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.8569 6.3974 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -4.3936 8.7798 0.0000 N 0 0 -5.4907 7.7569 0.0000 C 0 0 -1.7815 2.9619 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.9724 3.7939 0.0000 O 0 0 -7.4472 9.4658 0.0000 N 0 0 -6.9608 8.0460 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -8.9198 9.7554 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -9.4081 11.1737 0.0000 C 0 0 -9.9042 8.6234 0.0000 C 0 0 -11.3766 8.9099 0.0000 C 0 0 -10.8805 11.4601 0.0000 C 0 0 -11.8647 10.3282 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 2 1 0 5 1 1 0 6 11 1 0 7 14 1 0 8 6 2 0 9 3 1 0 10 6 1 0 11 7 1 0 12 8 1 0 13 10 2 0 14 9 1 0 15 2 2 0 16 7 2 0 17 18 1 0 18 13 1 0 19 1 1 0 20 4 1 0 21 5 1 0 22 9 2 0 23 17 1 0 24 19 1 0 25 20 2 0 26 23 1 0 27 23 1 0 28 27 1 0 29 26 1 0 30 28 1 0 24 21 1 0 3 4 2 0 22 25 1 0 12 13 1 0 30 29 1 0 M END > 91163 > J. Med. Chem. 44(26)-2001 4628-4640 > CDK2/cyclin A > 4.6990 $$$$ SciTegic07090714062D 30 34 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -9.1014 -1.5188 0.0000 N 0 0 -6.5125 1.4901 0.0000 N 0 0 -5.2109 0.7445 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -11.6970 -3.0232 0.0000 N 0 0 -7.8091 0.7359 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 -9.0989 -3.0188 0.0000 C 0 0 -10.4018 -0.7710 0.0000 C 0 0 -11.6995 -1.5232 0.0000 C 0 0 -10.3967 -3.7710 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 -0.0038 3.7460 0.0000 C 0 0 -0.0063 5.2460 0.0000 C 0 0 2.5918 5.2503 0.0000 C 0 0 1.2915 5.9981 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 1 1 0 6 2 1 0 7 4 1 0 8 5 1 0 9 8 2 0 10 15 1 0 11 14 1 0 12 13 1 0 13 7 1 0 14 20 2 0 15 5 2 0 16 2 1 0 17 6 2 0 18 24 1 0 19 12 2 0 20 21 1 0 21 13 2 0 22 11 1 0 23 11 1 0 24 23 1 0 25 22 1 0 26 16 1 0 27 16 1 0 28 27 1 0 29 26 1 0 30 28 1 0 4 10 2 0 6 9 1 0 29 30 1 0 19 14 1 0 25 18 1 0 M END > 150243 > J. Med. Chem. 48(7)-2005 2388-2406 > CDK2/cyclin A > 6.0783 $$$$ SciTegic07090714062D 30 33 0 0 0 0 999 V2000 -8.7901 1.5646 0.0000 S 0 0 -1.0028 -1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -7.4980 0.8010 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -6.1914 1.5377 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6217 -1.4865 0.0000 N 0 0 -4.9001 0.7745 0.0000 C 0 0 -7.5133 -0.6990 0.0000 C 0 0 -8.7786 2.7645 0.0000 O 0 0 -9.8352 0.9748 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -4.9153 -0.7255 0.0000 C 0 0 -9.8234 2.1746 0.0000 N 0 0 -6.2219 -1.4621 0.0000 C 0 0 -6.1731 3.0384 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -5.1269 3.6263 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 2 4 1 0 3 4 2 0 4 13 1 0 5 2 2 0 6 8 2 0 7 1 1 0 8 3 1 0 9 6 1 0 10 5 1 0 11 7 1 0 12 10 1 0 13 19 1 0 14 11 2 0 15 7 2 0 16 1 2 0 17 1 2 0 18 8 1 0 19 21 2 0 20 1 1 0 21 15 1 0 22 11 1 0 23 18 1 0 24 23 1 0 25 22 1 0 26 24 1 0 27 24 1 0 28 26 1 0 29 27 1 0 30 29 1 0 19 14 1 0 6 5 1 0 9 12 2 0 28 30 1 0 M END > 131046 > J. Med. Chem. 47(15)-2004 3710-3722 > CDK2/cyclin A3 > 7.1549 $$$$ SciTegic07090714062D 30 34 0 0 1 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -3.6187 -1.4919 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 2 0 0 0 -3.6404 -7.1928 0.0000 N 0 0 -3.6365 -5.9928 0.0000 C 0 0 1 0 0 0 -4.9282 -3.7385 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 3.5643 -3.1717 0.0000 C 0 0 1.2071 -3.7498 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 1.9971 -5.0249 0.0000 C 0 0 3.4539 -4.6676 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 3 1 0 6 7 1 0 7 4 2 0 8 3 1 0 9 2 1 0 10 8 1 0 11 7 1 0 12 2 1 0 13 10 1 0 14 11 1 1 16 15 1 6 16 20 1 0 17 14 1 0 18 14 1 0 19 13 1 0 20 18 1 0 21 17 1 0 22 12 1 0 23 12 1 0 24 19 2 0 25 19 1 0 26 23 1 0 27 22 1 0 28 25 2 0 29 24 1 0 30 28 1 0 6 8 2 0 5 9 2 0 27 26 1 0 21 16 1 0 30 29 2 0 M END > 85191 > J. Med. Chem. 44(4)-2001 524-530 > CDK2 > 7.3188 $$$$ SciTegic07090714062D 30 33 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 5.5359 -8.6289 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 4.7371 -9.5244 0.0000 O 0 0 6.7107 -8.8732 0.0000 O 0 0 3.6552 -2.9294 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 5.9119 -9.7684 0.0000 N 0 0 -2.2702 -8.2708 0.0000 N 0 0 6.0655 -6.0846 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 -0.9971 -3.0138 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 2 8 1 0 3 1 1 0 4 3 1 0 5 1 1 0 6 1 2 0 7 5 1 0 8 17 1 0 9 2 2 0 10 2 2 0 11 6 1 0 12 5 2 0 13 3 2 0 14 2 1 0 15 28 1 0 16 21 1 0 17 22 2 0 18 12 1 0 19 11 1 0 20 18 1 0 21 19 2 0 22 19 1 0 23 7 2 0 24 20 1 0 25 26 2 0 26 12 1 0 27 29 1 0 28 30 2 0 29 24 2 0 30 24 1 0 4 7 1 0 25 23 1 0 8 16 2 0 15 27 2 0 M END > 90633 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 7.6778 $$$$ SciTegic07090714062D 30 34 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.5777 -4.5050 0.0000 N 0 0 -7.0488 -4.8023 0.0000 N 0 0 3.1463 -2.2361 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.8924 -2.1826 0.0000 O 0 0 4.6409 -2.1947 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 4.7114 -4.7918 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 5.4995 -6.0691 0.0000 O 0 0 -7.6540 -6.1608 0.0000 C 0 0 -8.1299 -3.7809 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 6.6990 -6.0348 0.0000 C 0 0 -9.1438 -5.9860 0.0000 C 0 0 -9.4379 -4.5151 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 1 2 0 7 2 1 0 8 6 1 0 9 5 1 0 10 11 1 0 11 9 1 0 12 10 1 0 13 12 1 0 14 6 1 0 15 3 2 0 16 10 2 0 17 14 2 0 18 14 1 0 19 7 1 0 20 22 1 0 21 17 1 0 22 18 2 0 23 9 2 0 24 20 1 0 25 13 1 0 26 13 1 0 27 19 2 0 28 24 1 0 29 25 1 0 30 26 1 0 8 4 1 0 5 7 2 0 20 21 2 0 27 23 1 0 30 29 1 0 M END > 106931 > J. Med. Chem. 45(24)-2002 5224-5232 > CDK2/cyclin E > 7.8239 $$$$ SciTegic07090714062D 31 35 0 0 0 0 999 V2000 2.5987 -1.5004 0.0000 N 0 0 -5.1017 6.1218 0.0000 C 0 0 -4.6332 7.5468 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.6747 6.1134 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.1333 7.5416 0.0000 N 0 0 -3.8933 3.7570 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 -5.5111 8.7640 0.0000 C 0 0 -5.7350 10.1638 0.0000 C 0 0 -6.8684 9.1812 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 -1.5549 3.6021 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 1.6115 -3.9772 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -3.6375 0.9049 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 2 4 1 0 3 2 2 0 4 8 1 0 5 4 2 0 6 16 1 0 7 5 1 0 8 6 1 0 9 1 1 0 10 1 1 0 11 3 1 0 12 11 1 0 13 11 1 0 14 1 1 0 15 10 1 0 16 19 1 0 17 9 1 0 18 6 2 0 19 25 2 0 20 9 2 0 21 10 1 0 22 14 1 0 23 14 2 0 24 22 2 0 25 23 1 0 26 16 1 0 27 21 2 0 28 21 1 0 29 28 2 0 30 27 1 0 31 29 1 0 15 17 1 0 24 19 1 0 30 31 2 0 3 7 1 0 12 13 1 0 M END > 150924 > J. Med. Chem. 48(8)-2005 2944-2956 > CDK2/cyclin A > 4.8153 $$$$ SciTegic07090714062D 31 35 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -7.0488 -4.8023 0.0000 N 0 0 -0.4288 -3.1215 0.0000 O 0 0 3.1463 -2.2361 0.0000 C 0 0 -5.5777 -4.5050 0.0000 C 0 0 -5.8924 -2.1826 0.0000 O 0 0 -7.5296 -6.2232 0.0000 C 0 0 -8.0391 -3.6755 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -11.8447 -6.8251 0.0000 N 0 0 -9.0005 -6.5173 0.0000 C 0 0 -9.5100 -3.9697 0.0000 C 0 0 -9.9907 -5.3906 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -11.4618 -5.6879 0.0000 C 0 0 4.6409 -2.1947 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 4.7114 -4.7918 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 1 2 0 7 2 1 0 8 6 1 0 9 5 2 0 10 9 1 0 11 10 1 0 12 15 1 0 13 3 2 0 14 6 1 0 15 11 1 0 16 11 2 0 17 12 1 0 18 12 1 0 19 7 2 0 20 9 1 0 21 26 1 0 22 17 1 0 23 18 1 0 24 23 1 0 25 19 1 0 26 24 1 0 27 14 1 0 28 14 1 0 29 28 1 0 30 27 1 0 31 29 1 0 8 4 1 0 7 5 1 0 25 20 2 0 31 30 1 0 24 22 1 0 M END > 106969 > J. Med. Chem. 45(24)-2002 5233-5248 > CDK2/cyclin E > 7.0177 $$$$ SciTegic07090714062D 31 35 0 0 0 0 999 V2000 0.9498 1.8334 0.0000 C 0 0 0.4618 10.1701 0.0000 S 0 0 0.0000 0.7068 0.0000 C 0 0 2.2973 1.1928 0.0000 C 0 0 2.1205 -0.2651 0.0000 N 0 0 0.6627 -0.5522 0.0000 C 0 0 0.6324 3.2972 0.0000 C 0 0 -1.5683 0.7068 0.0000 C 0 0 -0.9682 10.6260 0.0000 N 0 0 -3.8214 -0.2430 0.0000 N 0 0 0.7829 8.7041 0.0000 C 0 0 -2.5402 1.8334 0.0000 S 0 0 -3.9539 1.2370 0.0000 C 0 0 -2.3414 -0.5743 0.0000 C 0 0 1.3488 10.9783 0.0000 O 0 0 0.2056 11.3425 0.0000 O 0 0 1.7429 4.3067 0.0000 N 0 0 3.3485 1.7715 0.0000 O 0 0 0.0000 -1.8555 0.0000 C 0 0 -1.6125 -1.8776 0.0000 C 0 0 -0.3256 7.6935 0.0000 C 0 0 2.2123 8.2494 0.0000 C 0 0 1.4248 5.7735 0.0000 C 0 0 -1.2893 12.0920 0.0000 C 0 0 2.5332 6.7841 0.0000 C 0 0 -0.0047 6.2282 0.0000 C 0 0 -2.7178 12.5497 0.0000 C 0 0 -0.1787 13.1005 0.0000 C 0 0 -0.4967 14.5664 0.0000 C 0 0 -3.0357 14.0157 0.0000 C 0 0 -1.9252 15.0240 0.0000 C 0 0 2 11 1 0 3 1 1 0 4 1 1 0 5 4 1 0 6 3 1 0 7 1 2 0 8 3 2 0 9 2 1 0 10 14 1 0 11 21 1 0 12 8 1 0 13 12 1 0 14 8 1 0 15 2 2 0 16 2 2 0 17 7 1 0 18 4 2 0 19 6 2 0 20 14 2 0 21 26 2 0 22 25 1 0 23 17 1 0 24 9 1 0 25 23 2 0 26 23 1 0 27 24 2 0 28 24 1 0 29 28 2 0 30 27 1 0 31 29 1 0 5 6 1 0 20 19 1 0 10 13 2 0 11 22 2 0 31 30 2 0 M END > 90690 > J. Med. Chem. 44(25)-2001 4339-4358 > CDK2/cyclin A > 8.3665 $$$$ SciTegic07090714062D 32 36 0 0 0 0 999 V2000 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 4.9531 -1.9978 0.0000 N 0 0 -5.1017 6.1218 0.0000 C 0 0 -4.6332 7.5468 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.6747 6.1134 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.1333 7.5416 0.0000 N 0 0 -3.8933 3.7570 0.0000 N 0 0 -5.5111 8.7640 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 -5.7350 10.1638 0.0000 C 0 0 -6.8684 9.1812 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 -1.5549 3.6021 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 7.3221 -3.0635 0.0000 C 0 0 -3.6375 0.9049 0.0000 C 0 0 8.8147 -2.9144 0.0000 C 0 0 6.7051 -4.4308 0.0000 C 0 0 7.5807 -5.6488 0.0000 C 0 0 9.6903 -4.1323 0.0000 C 0 0 9.0732 -5.4995 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 6 1 0 5 4 2 0 6 10 1 0 7 6 2 0 8 16 1 0 9 7 1 0 10 8 1 0 11 5 1 0 12 2 1 0 13 11 1 0 14 11 1 0 15 2 1 0 16 21 1 0 17 3 1 0 18 1 2 0 19 3 1 0 20 8 2 0 21 25 2 0 22 15 1 0 23 15 2 0 24 22 2 0 25 23 1 0 26 19 1 0 27 16 1 0 28 26 2 0 29 26 1 0 30 29 2 0 31 28 1 0 32 30 1 0 12 17 1 0 24 21 1 0 31 32 2 0 5 9 1 0 14 13 1 0 M END > 150936 > J. Med. Chem. 48(8)-2005 2944-2956 > CDK2/cyclin A > 5.8386 $$$$ SciTegic07090714062D 32 36 0 0 0 0 999 V2000 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 -1.6669 -1.0186 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 2.7318 0.3704 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 3.1463 -2.2361 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -5.5777 -4.5050 0.0000 N 0 0 -5.8924 -2.1826 0.0000 O 0 0 -8.4795 -9.0698 0.0000 N 0 0 4.6409 -2.1947 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -7.0488 -4.8023 0.0000 C 0 0 4.7114 -4.7918 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -7.5278 -6.2246 0.0000 C 0 0 5.4995 -6.0691 0.0000 O 0 0 -3.6810 1.1807 0.0000 C 0 0 -9.4735 -7.9464 0.0000 C 0 0 -7.0096 -8.7706 0.0000 C 0 0 -8.9977 -6.5239 0.0000 C 0 0 -6.5338 -7.3481 0.0000 C 0 0 6.6990 -6.0348 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 1 2 0 7 2 1 0 8 6 1 0 9 5 1 0 10 11 1 0 11 9 1 0 12 6 1 0 13 3 2 0 14 10 1 0 15 10 2 0 16 29 1 0 17 12 2 0 18 12 1 0 19 7 1 0 20 14 1 0 21 22 1 0 22 18 2 0 23 17 1 0 24 9 2 0 25 20 1 0 26 21 1 0 27 19 2 0 28 30 1 0 29 31 2 0 30 25 2 0 31 25 1 0 32 26 1 0 8 4 1 0 5 7 2 0 21 23 2 0 27 24 1 0 16 28 2 0 M END > 106923 > J. Med. Chem. 45(24)-2002 5224-5232 > CDK2/cyclin E > 7.5376 $$$$ SciTegic07090714062D 33 34 0 0 0 0 999 V2000 -1.3039 3.7494 0.0000 C 0 0 -6.5196 12.7469 0.0000 C 0 0 -5.2188 11.9983 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -6.5227 14.2477 0.0000 C 0 0 -7.8180 11.9942 0.0000 C 0 0 -2.6024 2.9967 0.0000 C 0 0 -8.8562 11.3924 0.0000 N 0 0 -3.6405 2.3949 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 -9.1304 17.2418 0.0000 C 0 0 -7.8235 14.9963 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -10.4269 16.4873 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -7.8288 16.4963 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -4.1806 12.6001 0.0000 O 0 0 -2.6078 5.9988 0.0000 N 0 0 -5.2157 10.4975 0.0000 N 0 0 -10.4217 14.9873 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -9.1201 14.2418 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 -9.1346 18.4418 0.0000 O 0 0 -11.4682 17.0837 0.0000 O 0 0 0.0000 -2.7000 0.0000 O 0 0 -3.9118 8.2481 0.0000 C 0 0 -3.9149 9.7490 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 2 3 1 0 3 22 1 0 4 1 1 0 5 1 2 0 6 2 2 0 7 2 1 0 8 1 1 0 9 7 3 0 10 8 3 0 11 17 2 0 12 18 1 0 13 6 1 0 14 5 1 0 15 23 1 0 16 24 2 0 17 14 1 0 18 13 2 0 19 4 2 0 20 3 2 0 21 4 1 0 22 32 1 0 23 26 2 0 24 25 1 0 25 14 2 0 26 13 1 0 27 11 1 0 28 12 1 0 29 15 1 0 30 16 1 0 31 33 1 0 32 31 1 0 33 21 1 0 11 16 1 0 15 12 2 0 M END > 113980 > J. Med. Chem. 46(20)-2003 4360-4364 > CDK2/cyclin A > 6.4802 $$$$