protein_id large_string | ligand_smiles large_string | label int8 | n_poses int16 | gnina_best_minimized_affinity float64 | gnina_mean_minimized_affinity float64 | gnina_std_minimized_affinity float64 | gnina_best_cnn_score float64 | gnina_mean_cnn_score float64 | gnina_std_cnn_score float64 | gnina_best_cnn_affinity float64 | gnina_mean_cnn_affinity float64 | gnina_std_cnn_affinity float64 | gnina_best_cnn_vs float64 | gnina_mean_cnn_vs float64 | gnina_std_cnn_vs float64 | gnina_best_cnn_affinity_var float64 | gnina_mean_cnn_affinity_var float64 | gnina_docked_status bool | docked_pose_sdf_path large_string | compressed_docked_pose_sdf_path large_string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cscn3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -5.16129 | -4.081044 | 6.388174 | 0.297887 | 0.192237 | 0.045876 | 4.742523 | 4.901698 | 0.232634 | 1.412736 | 0.93731 | 0.205535 | 1.292791 | 1.035403 | true | IMDH2_HUMAN_1_514_0/mol_21833.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21833.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccoc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -5.97745 | -4.364918 | 5.649362 | 0.339326 | 0.212131 | 0.07798 | 4.5995 | 4.600719 | 0.347639 | 1.560732 | 0.993 | 0.417447 | 1.357019 | 0.996101 | true | IMDH2_HUMAN_1_514_0/mol_21834.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21834.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(Cc3ccccc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -7.05539 | 0.932439 | 20.94322 | 0.39233 | 0.224129 | 0.087742 | 5.361391 | 4.843984 | 0.375826 | 2.103435 | 1.106227 | 0.494744 | 0.819056 | 1.111298 | true | IMDH2_HUMAN_1_514_0/mol_21835.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21835.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cccc(C(=O)O)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -8.18753 | 0.074461 | 12.216208 | 0.369857 | 0.24233 | 0.070237 | 5.424015 | 5.007528 | 0.52009 | 2.00611 | 1.238067 | 0.459564 | 0.295441 | 0.474005 | true | IMDH2_HUMAN_1_514_0/mol_21836.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21836.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccccc3)c(C)c(O)c2cc1-c1cnco1 | 1 | 9 | -7.48485 | -3.568444 | 4.896714 | 0.355825 | 0.230121 | 0.081461 | 4.863453 | 4.472678 | 0.523292 | 1.730541 | 1.047042 | 0.429602 | 3.151631 | 1.179713 | true | IMDH2_HUMAN_1_514_0/mol_21837.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21837.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nccc(O)c2cc1-c1cnco1 | 1 | 9 | -6.26628 | -6.419354 | 0.624502 | 0.821527 | 0.425359 | 0.178025 | 5.593982 | 4.701845 | 0.357522 | 4.595608 | 2.048736 | 1.050334 | 0.96967 | 0.534616 | true | IMDH2_HUMAN_1_514_0/mol_21838.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21838.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cccnc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | 0.30741 | -6.330246 | 2.822301 | 0.255368 | 0.201228 | 0.039491 | 3.903348 | 4.549969 | 0.354901 | 0.99679 | 0.915061 | 0.188246 | 1.508355 | 1.214074 | true | IMDH2_HUMAN_1_514_0/mol_21839.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21839.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cccc(O)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -8.38552 | 8.31569 | 45.228647 | 0.278582 | 0.197744 | 0.041863 | 4.860872 | 4.706973 | 0.279348 | 1.354152 | 0.931895 | 0.209421 | 0.88015 | 1.387989 | true | IMDH2_HUMAN_1_514_0/mol_21840.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21840.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cccc(S(C)(=O)=O)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -4.91163 | -4.769753 | 4.406913 | 0.436232 | 0.168884 | 0.097961 | 5.46525 | 4.930967 | 0.393369 | 2.384116 | 0.85161 | 0.558927 | 0.192699 | 1.045595 | true | IMDH2_HUMAN_1_514_0/mol_21841.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21841.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(O)cc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -8.03701 | -6.588728 | 4.119494 | 0.368408 | 0.271904 | 0.067301 | 5.404903 | 4.986146 | 0.351531 | 1.991207 | 1.370032 | 0.402078 | 0.979918 | 1.090588 | true | IMDH2_HUMAN_1_514_0/mol_21842.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21842.sdf |
IMDH2_HUMAN_1_514_0 | CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCC[C@H]2COC)n1 | 1 | 9 | -6.74596 | -5.768907 | 1.528693 | 0.338132 | 0.238526 | 0.072566 | 5.716686 | 4.924539 | 0.350761 | 1.932993 | 1.195289 | 0.432401 | 1.204459 | 2.237949 | true | IMDH2_HUMAN_1_514_0/mol_21996.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21996.sdf |
IMDH2_HUMAN_1_514_0 | CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCOCC2)n1 | 1 | 9 | -8.19196 | -3.765282 | 3.612608 | 0.295292 | 0.21777 | 0.038752 | 5.009134 | 4.816982 | 0.278074 | 1.479155 | 1.053052 | 0.21638 | 2.011261 | 1.395781 | true | IMDH2_HUMAN_1_514_0/mol_21997.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21997.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C)CC3)n2)ccc1-c1cnco1 | 1 | 9 | 6.49071 | 7.64786 | 9.923797 | 0.232035 | 0.167562 | 0.037538 | 4.952491 | 4.982676 | 0.298465 | 1.149152 | 0.841133 | 0.215035 | 2.067114 | 1.980986 | true | IMDH2_HUMAN_1_514_0/mol_21998.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21998.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nc(-c3ccccc3)nc(N(C)C)n2)ccc1-c1cnco1 | 1 | 9 | -6.91773 | -6.11622 | 1.619691 | 0.291772 | 0.21118 | 0.062935 | 4.739021 | 4.704708 | 0.182691 | 1.382712 | 1.003338 | 0.325466 | 3.473624 | 2.176575 | true | IMDH2_HUMAN_1_514_0/mol_21999.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21999.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nc(NCc3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnco1 | 1 | 9 | 10.98029 | 2.878379 | 13.952088 | 0.329786 | 0.237998 | 0.060729 | 5.671473 | 5.346442 | 0.370602 | 1.870373 | 1.280803 | 0.362931 | 1.337293 | 1.490712 | true | IMDH2_HUMAN_1_514_0/mol_22000.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22000.sdf |
IMDH2_HUMAN_1_514_0 | CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2cccc(C)c2)n1 | 1 | 9 | -8.05794 | -5.242809 | 1.592332 | 0.357473 | 0.166766 | 0.089461 | 5.416173 | 4.931863 | 0.212596 | 1.936136 | 0.836054 | 0.48511 | 2.76985 | 1.697734 | true | IMDH2_HUMAN_1_514_0/mol_22001.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22001.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4)o3)cc21 | 1 | 9 | -5.80321 | -6.115154 | 1.402764 | 0.331123 | 0.230492 | 0.07692 | 4.554565 | 4.79795 | 0.383029 | 1.508121 | 1.119537 | 0.428788 | 1.116975 | 0.975228 | true | IMDH2_HUMAN_1_514_0/mol_22002.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22002.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)OCCC#N)o3)cc21 | 1 | 9 | -6.60892 | -7.075438 | 0.828571 | 0.307623 | 0.209817 | 0.047228 | 6.090574 | 5.982356 | 0.252011 | 1.8736 | 1.256872 | 0.298088 | 0.38102 | 0.801395 | true | IMDH2_HUMAN_1_514_0/mol_22003.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22003.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1C#N | 1 | 9 | -6.32332 | -6.985166 | 0.727222 | 0.569006 | 0.293282 | 0.1132 | 5.367069 | 4.798668 | 0.28145 | 3.053896 | 1.430189 | 0.644324 | 0.263203 | 0.975841 | true | IMDH2_HUMAN_1_514_0/mol_22004.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22004.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5cccc6ccccc56)c4)o3)cc21 | 1 | 9 | -8.13334 | -7.335219 | 1.026735 | 0.442163 | 0.330331 | 0.057147 | 6.481822 | 6.068936 | 0.272859 | 2.86602 | 2.016007 | 0.426531 | 0.181184 | 0.930476 | true | IMDH2_HUMAN_1_514_0/mol_22005.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22005.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)c5ccccc5)cc4)o3)cc21 | 1 | 9 | -7.13289 | -4.950137 | 6.434435 | 0.340687 | 0.289061 | 0.048022 | 5.881875 | 5.680112 | 0.325703 | 2.003876 | 1.646222 | 0.307511 | 0.287622 | 0.865941 | true | IMDH2_HUMAN_1_514_0/mol_22006.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22006.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CN)cc4)o3)cc21 | 1 | 9 | -6.22732 | -5.352164 | 2.601953 | 0.462401 | 0.258285 | 0.099598 | 5.083896 | 4.921397 | 0.245367 | 2.350797 | 1.271058 | 0.506164 | 1.101 | 0.914362 | true | IMDH2_HUMAN_1_514_0/mol_22007.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22007.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(NC(=O)c5ccccc5)c4)o3)cc21 | 1 | 9 | 21.24068 | 2.079932 | 14.612074 | 0.298176 | 0.18982 | 0.049719 | 5.568611 | 5.145082 | 0.377796 | 1.660429 | 0.98776 | 0.312988 | 0.549823 | 0.942753 | true | IMDH2_HUMAN_1_514_0/mol_22008.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22008.sdf |
IMDH2_HUMAN_1_514_0 | CC[C@H](CC#N)OC(=O)NCc1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1 | 1 | 9 | -1.11267 | -5.891944 | 2.031537 | 0.291697 | 0.212988 | 0.050363 | 5.495389 | 5.561198 | 0.244696 | 1.602987 | 1.188585 | 0.304882 | 0.075257 | 0.597108 | true | IMDH2_HUMAN_1_514_0/mol_22009.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22009.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1 | 1 | 9 | -3.08446 | -3.043807 | 5.122673 | 0.66718 | 0.29116 | 0.141559 | 5.806452 | 4.93777 | 0.61926 | 3.873947 | 1.474546 | 0.888361 | 0.052674 | 0.517292 | true | IMDH2_HUMAN_1_514_0/mol_22010.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22010.sdf |
IMDH2_HUMAN_1_514_0 | CC(=O)NCc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1 | 1 | 9 | -5.45947 | -5.535076 | 1.656247 | 0.450893 | 0.327796 | 0.06822 | 5.769997 | 5.550811 | 0.180658 | 2.601654 | 1.82358 | 0.410318 | 0.515883 | 0.609752 | true | IMDH2_HUMAN_1_514_0/mol_22011.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22011.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1 | 1 | 9 | -4.37731 | -5.852369 | 1.306044 | 0.347508 | 0.26397 | 0.047601 | 4.718931 | 5.125946 | 0.497858 | 1.639868 | 1.362737 | 0.312671 | 1.505545 | 1.383763 | true | IMDH2_HUMAN_1_514_0/mol_22012.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22012.sdf |
IMDH2_HUMAN_1_514_0 | c1ccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)cc1 | 1 | 9 | -9.31711 | -7.390999 | 1.692287 | 0.328176 | 0.229027 | 0.049155 | 4.929034 | 4.758883 | 0.285561 | 1.617588 | 1.096225 | 0.267517 | 1.77788 | 1.468058 | true | IMDH2_HUMAN_1_514_0/mol_22013.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22013.sdf |
IMDH2_HUMAN_1_514_0 | CN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1 | 1 | 9 | -5.41316 | -6.102868 | 0.424057 | 0.345521 | 0.249533 | 0.053469 | 5.994949 | 5.523326 | 0.273096 | 2.071379 | 1.387906 | 0.352562 | 1.272125 | 1.116842 | true | IMDH2_HUMAN_1_514_0/mol_22014.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22014.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1 | 1 | 9 | -7.26365 | -6.335476 | 1.736528 | 0.258613 | 0.204235 | 0.041131 | 4.845242 | 4.652373 | 0.29642 | 1.253042 | 0.955252 | 0.225647 | 1.927479 | 1.501019 | true | IMDH2_HUMAN_1_514_0/mol_22015.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22015.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CN)o3)cc21 | 1 | 9 | -6.64192 | -7.533271 | 0.59792 | 0.410038 | 0.192939 | 0.091628 | 6.052397 | 5.394193 | 0.315341 | 2.481715 | 1.064059 | 0.575779 | 0.263156 | 0.674927 | true | IMDH2_HUMAN_1_514_0/mol_22016.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22016.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)Nc2cccc(C)c2)ccc1C#N | 1 | 9 | -1.43973 | 11.326012 | 32.860565 | 0.447517 | 0.306045 | 0.054508 | 4.845528 | 4.931246 | 0.232612 | 2.168455 | 1.512261 | 0.286173 | 0.723364 | 0.419072 | true | IMDH2_HUMAN_1_514_0/mol_22017.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22017.sdf |
IMDH2_HUMAN_1_514_0 | CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1 | 1 | 9 | -8.95224 | -9.085872 | 0.733947 | 0.368486 | 0.28453 | 0.052414 | 5.658297 | 5.614164 | 0.287545 | 2.085003 | 1.607127 | 0.350591 | 2.543058 | 2.256984 | true | IMDH2_HUMAN_1_514_0/mol_22018.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22018.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21 | 1 | 9 | -5.78374 | 15.712612 | 28.401878 | 0.400833 | 0.276224 | 0.046539 | 6.002912 | 5.676286 | 0.234223 | 2.406166 | 1.574398 | 0.317501 | 0.612966 | 0.865425 | true | IMDH2_HUMAN_1_514_0/mol_22019.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22019.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)OC4CCOC4)o3)cc21 | 1 | 9 | -6.38397 | -7.315701 | 0.960755 | 0.236744 | 0.176839 | 0.044317 | 5.014065 | 5.393828 | 0.288366 | 1.187049 | 0.952377 | 0.236582 | 3.135249 | 1.716583 | true | IMDH2_HUMAN_1_514_0/mol_22020.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22020.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)cc1 | 1 | 9 | 19.57056 | 6.421976 | 21.466937 | 0.480062 | 0.295655 | 0.076274 | 5.462379 | 5.19487 | 0.220239 | 2.622278 | 1.548859 | 0.45521 | 0.989247 | 0.692267 | true | IMDH2_HUMAN_1_514_0/mol_22021.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22021.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CN)c4)o3)cc21 | 1 | 9 | -6.73349 | -6.894214 | 1.478304 | 0.42283 | 0.237331 | 0.089543 | 5.047801 | 4.952894 | 0.301487 | 2.134362 | 1.177539 | 0.454911 | 0.360642 | 0.847605 | true | IMDH2_HUMAN_1_514_0/mol_22022.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22022.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)C(C)(C)C)cc4)o3)cc21 | 1 | 9 | -6.9922 | -1.665659 | 11.533278 | 0.42928 | 0.33444 | 0.059849 | 6.060316 | 5.683779 | 0.21666 | 2.601575 | 1.910881 | 0.398461 | 0.127295 | 0.754789 | true | IMDH2_HUMAN_1_514_0/mol_22023.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22023.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21 | 1 | 9 | -5.89407 | -5.73094 | 0.445641 | 0.379318 | 0.280346 | 0.081383 | 6.355872 | 5.702414 | 0.354018 | 2.410893 | 1.621979 | 0.539701 | 0.666154 | 1.117495 | true | IMDH2_HUMAN_1_514_0/mol_22024.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22024.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)c1 | 1 | 9 | 62.46593 | 10.811254 | 27.968153 | 0.4656 | 0.311862 | 0.091539 | 5.441473 | 5.117641 | 0.514989 | 2.53355 | 1.612009 | 0.55223 | 0.052702 | 0.425386 | true | IMDH2_HUMAN_1_514_0/mol_22025.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22025.sdf |
IMDH2_HUMAN_1_514_0 | CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1 | 1 | 9 | -7.97121 | -7.894259 | 0.759978 | 0.389531 | 0.202779 | 0.111396 | 5.521139 | 5.390332 | 0.285366 | 2.150654 | 1.107537 | 0.648659 | 0.957444 | 1.586273 | true | IMDH2_HUMAN_1_514_0/mol_22026.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22026.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OC5CCOC5)c4)o3)cc21 | 1 | 9 | -7.67079 | -6.73099 | 0.702619 | 0.379333 | 0.337424 | 0.030993 | 6.682878 | 5.798976 | 0.358983 | 2.535036 | 1.963745 | 0.277898 | 0.23475 | 0.736642 | true | IMDH2_HUMAN_1_514_0/mol_22027.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22027.sdf |
IMDH2_HUMAN_1_514_0 | Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccc6ccccc6c5)c4)o3)cc21 | 1 | 9 | -8.29107 | -5.425933 | 3.131323 | 0.426664 | 0.301705 | 0.071342 | 6.466196 | 6.15829 | 0.359817 | 2.758892 | 1.875765 | 0.514195 | 0.142063 | 0.534128 | true | IMDH2_HUMAN_1_514_0/mol_22028.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22028.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)cc1 | 1 | 9 | -6.27005 | -5.303208 | 4.04248 | 0.354801 | 0.237185 | 0.066161 | 5.449574 | 5.007079 | 0.254546 | 1.933516 | 1.199431 | 0.381923 | 0.379625 | 1.078318 | true | IMDH2_HUMAN_1_514_0/mol_22029.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22029.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)c1 | 1 | 9 | 23.95194 | -2.13172 | 10.693038 | 0.361306 | 0.28343 | 0.038386 | 4.673519 | 5.087522 | 0.341249 | 1.688572 | 1.434244 | 0.154468 | 1.726059 | 0.900076 | true | IMDH2_HUMAN_1_514_0/mol_22030.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22030.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccccc1NC(=O)Nc1ccc2c(-c3cnco3)c[nH]c2c1 | 1 | 9 | -7.17657 | -6.28462 | 1.706866 | 0.360642 | 0.269903 | 0.043832 | 5.739251 | 5.228532 | 0.49831 | 2.069812 | 1.424129 | 0.329447 | 0.249087 | 0.632044 | true | IMDH2_HUMAN_1_514_0/mol_22031.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22031.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)c1 | 1 | 9 | -9.60488 | -4.66323 | 8.624658 | 0.369906 | 0.239883 | 0.058016 | 5.175218 | 4.826677 | 0.157798 | 1.914346 | 1.162457 | 0.310875 | 2.274276 | 1.60875 | true | IMDH2_HUMAN_1_514_0/mol_22032.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22032.sdf |
IMDH2_HUMAN_1_514_0 | O=C(Nc1ccccc1)Nc1ccc2c(-c3cnco3)c[nH]c2c1 | 1 | 9 | -6.48614 | -5.626972 | 3.3212 | 0.399236 | 0.318896 | 0.046575 | 4.997406 | 4.84384 | 0.564635 | 1.995145 | 1.559634 | 0.346856 | 0.129047 | 0.56178 | true | IMDH2_HUMAN_1_514_0/mol_22033.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22033.sdf |
IMDH2_HUMAN_1_514_0 | CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1 | 1 | 9 | -8.55793 | -8.430808 | 0.571828 | 0.325365 | 0.208391 | 0.066155 | 5.860311 | 5.550212 | 0.33029 | 1.906741 | 1.170052 | 0.416055 | 2.159019 | 2.237416 | true | IMDH2_HUMAN_1_514_0/mol_22034.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22034.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1 | 1 | 9 | -9.44498 | -7.674618 | 2.057509 | 0.341917 | 0.230636 | 0.054278 | 5.149949 | 4.883548 | 0.255626 | 1.760854 | 1.131234 | 0.291035 | 2.011526 | 1.933459 | true | IMDH2_HUMAN_1_514_0/mol_22035.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22035.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1 | 1 | 9 | -11.59914 | -10.45836 | 1.169033 | 0.424722 | 0.295926 | 0.0693 | 5.750843 | 5.899166 | 0.259975 | 2.442507 | 1.74904 | 0.426844 | 1.289488 | 1.133573 | true | IMDH2_HUMAN_1_514_0/mol_22036.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22036.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1 | 1 | 9 | -9.28688 | -10.282817 | 1.147598 | 0.295331 | 0.132781 | 0.070299 | 5.350773 | 4.970738 | 0.342067 | 1.580251 | 0.676384 | 0.395186 | 0.311038 | 0.775574 | true | IMDH2_HUMAN_1_514_0/mol_22037.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22037.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1 | 1 | 9 | -10.79026 | -10.155706 | 0.61406 | 0.467721 | 0.26744 | 0.094698 | 5.611241 | 5.486278 | 0.240551 | 2.624497 | 1.477214 | 0.562937 | 0.814976 | 0.934232 | true | IMDH2_HUMAN_1_514_0/mol_22038.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22038.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1 | 1 | 9 | -11.96519 | -9.837352 | 1.123872 | 0.39512 | 0.252391 | 0.067808 | 6.28587 | 5.737682 | 0.314192 | 2.483675 | 1.459168 | 0.453733 | 0.994585 | 0.413627 | true | IMDH2_HUMAN_1_514_0/mol_22039.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22039.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3F)[C@@H](O)[C@H]2O)n1 | 1 | 9 | -9.77213 | -10.491624 | 0.506087 | 0.196032 | 0.116423 | 0.042624 | 5.371104 | 4.711263 | 0.383035 | 1.052909 | 0.560771 | 0.248678 | 0.551588 | 1.249392 | true | IMDH2_HUMAN_1_514_0/mol_22040.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22040.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(C)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -7.08298 | -6.089994 | 1.139015 | 0.390328 | 0.308201 | 0.052547 | 5.713532 | 5.308392 | 0.314954 | 2.230151 | 1.641858 | 0.329369 | 0.623115 | 1.26676 | true | IMDH2_HUMAN_1_514_0/mol_22041.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22041.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/Cc2cccc(C)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -7.2439 | -7.022141 | 0.572726 | 0.420386 | 0.299013 | 0.068462 | 5.386877 | 5.371237 | 0.219696 | 2.26457 | 1.616921 | 0.416949 | 2.654905 | 1.378684 | true | IMDH2_HUMAN_1_514_0/mol_22042.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22042.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2ccccc2C)NC#N)ccc1-c1cnco1 | 1 | 9 | -7.07669 | -6.855183 | 0.485988 | 0.353483 | 0.277331 | 0.047964 | 5.824316 | 5.329132 | 0.274177 | 2.058798 | 1.478762 | 0.278312 | 0.751622 | 1.430464 | true | IMDH2_HUMAN_1_514_0/mol_22043.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22043.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=N)NC(=O)c2ccccc2)ccc1-c1cnco1 | 1 | 9 | -8.34768 | -7.483561 | 0.95954 | 0.377326 | 0.230124 | 0.086198 | 4.938293 | 4.838455 | 0.163789 | 1.863348 | 1.118272 | 0.431226 | 2.356914 | 1.051013 | true | IMDH2_HUMAN_1_514_0/mol_22044.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22044.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(C/N=C(\NC#N)Oc3ccccc3)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -9.22716 | -8.461276 | 0.822582 | 0.490646 | 0.306641 | 0.076451 | 6.620697 | 6.047905 | 0.30457 | 3.248419 | 1.87004 | 0.558127 | 1.440622 | 1.504478 | true | IMDH2_HUMAN_1_514_0/mol_22045.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22045.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2ccccn2)NC#N)ccc1-c1cnco1 | 1 | 9 | -8.18054 | -6.034707 | 1.672455 | 0.334549 | 0.264114 | 0.045246 | 5.39793 | 5.18491 | 0.217706 | 1.805874 | 1.366309 | 0.224709 | 0.783101 | 0.77972 | true | IMDH2_HUMAN_1_514_0/mol_22046.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22046.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=N)NC#N)ccc1-c1cnco1 | 1 | 9 | -6.81312 | -6.336701 | 0.561649 | 0.451293 | 0.340329 | 0.077051 | 4.716732 | 4.752688 | 0.201011 | 2.128626 | 1.623133 | 0.394035 | 0.771987 | 0.55948 | true | IMDH2_HUMAN_1_514_0/mol_22047.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22047.sdf |
IMDH2_HUMAN_1_514_0 | CCCCNC(=O)c1cccc(N/C(=N/c2ccc(-c3cnco3)c(OC)c2)NC#N)c1 | 1 | 9 | -1.65753 | -4.075346 | 2.016305 | 0.351667 | 0.267935 | 0.064992 | 5.326022 | 5.62965 | 0.26465 | 1.872983 | 1.509118 | 0.370033 | 1.75136 | 0.996533 | true | IMDH2_HUMAN_1_514_0/mol_22048.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22048.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(CNC(=O)NCC3CCCO3)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -8.37227 | -7.534363 | 1.168813 | 0.450779 | 0.375535 | 0.045539 | 6.173473 | 6.255755 | 0.201956 | 2.782873 | 2.350931 | 0.303632 | 2.429706 | 1.368017 | true | IMDH2_HUMAN_1_514_0/mol_22049.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22049.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(CNC(=O)O[C@H]3CCOC3)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -8.46601 | -7.710559 | 1.367525 | 0.501202 | 0.30578 | 0.076586 | 6.282902 | 5.708187 | 0.292556 | 3.149005 | 1.761567 | 0.533621 | 1.065219 | 0.826265 | true | IMDH2_HUMAN_1_514_0/mol_22050.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22050.sdf |
IMDH2_HUMAN_1_514_0 | CON/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1 | 1 | 9 | -9.22122 | -5.774313 | 6.929616 | 0.434628 | 0.303955 | 0.087757 | 5.35523 | 5.028549 | 0.253328 | 2.327534 | 1.539601 | 0.485018 | 1.322429 | 1.274901 | true | IMDH2_HUMAN_1_514_0/mol_22051.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22051.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2ccc(C)cc2)NC#N)ccc1-c1cnco1 | 1 | 9 | -2.95849 | -4.810049 | 2.316669 | 0.38225 | 0.307732 | 0.053124 | 5.301632 | 5.151307 | 0.416993 | 2.026551 | 1.595044 | 0.35307 | 0.967777 | 1.20956 | true | IMDH2_HUMAN_1_514_0/mol_22052.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22052.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(CO)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -7.79647 | -7.441687 | 0.692976 | 0.429075 | 0.313488 | 0.060553 | 5.514885 | 5.418524 | 0.247624 | 2.366302 | 1.708834 | 0.391916 | 1.681461 | 1.011349 | true | IMDH2_HUMAN_1_514_0/mol_22053.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22053.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccnc2)NC#N)ccc1-c1cnco1 | 1 | 9 | -6.9145 | -7.114286 | 0.554531 | 0.345264 | 0.233148 | 0.058107 | 5.510258 | 5.227789 | 0.184806 | 1.902494 | 1.224889 | 0.337103 | 0.6678 | 0.83422 | true | IMDH2_HUMAN_1_514_0/mol_22054.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22054.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(OCCOc3ccccc3)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -8.91201 | -8.216342 | 0.768491 | 0.430331 | 0.312538 | 0.052367 | 5.410526 | 5.610748 | 0.170006 | 2.328316 | 1.75444 | 0.297425 | 2.366843 | 1.970641 | true | IMDH2_HUMAN_1_514_0/mol_22055.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22055.sdf |
IMDH2_HUMAN_1_514_0 | CCOC(=O)N/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1 | 1 | 9 | -9.45648 | -6.129999 | 3.046843 | 0.34671 | 0.296683 | 0.039039 | 5.387988 | 5.216466 | 0.220499 | 1.868068 | 1.551645 | 0.240785 | 1.806054 | 1.382577 | true | IMDH2_HUMAN_1_514_0/mol_22056.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22056.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 | 1 | 9 | -10.24765 | -10.144164 | 0.725185 | 0.470728 | 0.335189 | 0.074554 | 5.611153 | 5.551865 | 0.387825 | 2.641325 | 1.878152 | 0.510204 | 0.328777 | 0.510256 | true | IMDH2_HUMAN_1_514_0/mol_22057.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22057.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2 | 1 | 9 | -10.65613 | -9.395754 | 1.31238 | 0.691225 | 0.395922 | 0.132443 | 5.87736 | 5.374976 | 0.234877 | 4.062577 | 2.151714 | 0.816702 | 0.155848 | 0.478903 | true | IMDH2_HUMAN_1_514_0/mol_22058.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22058.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c2c(c(O)c1C/C=C(/C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 | 1 | 9 | -10.08124 | -10.74502 | 0.859278 | 0.596324 | 0.368411 | 0.120833 | 6.19062 | 5.814983 | 0.338435 | 3.691618 | 2.163418 | 0.788296 | 0.363576 | 0.543604 | true | IMDH2_HUMAN_1_514_0/mol_22059.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22059.sdf |
IMDH2_HUMAN_1_514_0 | NC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1 | 1 | 9 | -10.96026 | -10.293733 | 0.825973 | 0.544233 | 0.398821 | 0.079923 | 6.513338 | 6.008227 | 0.321756 | 3.544773 | 2.412883 | 0.569355 | 0.012234 | 0.316215 | true | IMDH2_HUMAN_1_514_0/mol_22060.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22060.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)O)C(=O)OC2 | 1 | 9 | -9.20247 | -9.030183 | 0.778874 | 0.510027 | 0.330628 | 0.105715 | 5.302565 | 4.959528 | 0.180294 | 2.704452 | 1.652541 | 0.574968 | 0.053628 | 0.169138 | true | IMDH2_HUMAN_1_514_0/mol_22061.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22061.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(N4CCOCC4)cc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | 0.47244 | 8.226984 | 12.330645 | 0.251035 | 0.142724 | 0.056591 | 4.114151 | 4.777707 | 0.425288 | 1.032794 | 0.681125 | 0.27341 | 0.281794 | 0.486491 | true | IMDH2_HUMAN_1_514_0/mol_21951.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21951.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(C)c(N4CCCC4)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -2.30677 | 10.131809 | 23.028388 | 0.50098 | 0.290884 | 0.104219 | 5.711821 | 5.406813 | 0.330604 | 2.86151 | 1.591204 | 0.62831 | 0.13078 | 0.620891 | true | IMDH2_HUMAN_1_514_0/mol_21952.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21952.sdf |
IMDH2_HUMAN_1_514_0 | COCC(=O)N(C)C1CCc2ccc(-c3cc(O)c4cc(-c5cnco5)c(OC)cc4n3)cc21 | 1 | 9 | -4.98328 | -2.5361 | 3.402702 | 0.330581 | 0.201244 | 0.055454 | 5.294584 | 5.314196 | 0.170317 | 1.750291 | 1.06984 | 0.29932 | 0.653777 | 1.172985 | true | IMDH2_HUMAN_1_514_0/mol_21953.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21953.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(O)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 2.57893 | -3.470932 | 5.965566 | 0.419255 | 0.194379 | 0.085588 | 5.59729 | 5.050552 | 0.356979 | 2.346689 | 0.998991 | 0.506447 | 0.014989 | 0.765052 | true | IMDH2_HUMAN_1_514_0/mol_21954.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21954.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N(C)C(C)=O)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -4.60138 | 0.837922 | 9.578459 | 0.319143 | 0.229733 | 0.044406 | 6.083029 | 5.367281 | 0.476096 | 1.941353 | 1.24744 | 0.32697 | 0.645538 | 0.857401 | true | IMDH2_HUMAN_1_514_0/mol_21955.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21955.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)[C@@H](N(C)C)[C@H](OC)C4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -1.84631 | -3.530586 | 3.046926 | 0.356821 | 0.197406 | 0.088892 | 6.257023 | 5.38845 | 0.436772 | 2.232635 | 1.090158 | 0.573258 | 1.847638 | 1.59568 | true | IMDH2_HUMAN_1_514_0/mol_21956.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21956.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 3.06447 | -0.962474 | 3.277242 | 0.324941 | 0.203935 | 0.074155 | 5.150517 | 5.06612 | 0.47406 | 1.673615 | 1.042978 | 0.412372 | 2.090793 | 1.116474 | true | IMDH2_HUMAN_1_514_0/mol_21957.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21957.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(C)c(N4CCOCC4)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | 26.08531 | 9.469153 | 14.733216 | 0.344146 | 0.194335 | 0.066767 | 4.892478 | 4.767535 | 0.518532 | 1.683727 | 0.944184 | 0.383115 | 1.573867 | 0.968353 | true | IMDH2_HUMAN_1_514_0/mol_21958.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21958.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(OC(=O)N(C)C)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 13.17835 | 11.357993 | 32.434244 | 0.39099 | 0.195709 | 0.113098 | 5.888028 | 5.092084 | 0.564081 | 2.302157 | 1.053609 | 0.720762 | 0.343843 | 1.316035 | true | IMDH2_HUMAN_1_514_0/mol_21959.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21959.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N(C)C(=O)Cn3ccnc3)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -2.17873 | -4.041367 | 1.511039 | 0.195658 | 0.131675 | 0.035984 | 5.573555 | 5.507992 | 0.210182 | 1.090513 | 0.727341 | 0.206927 | 1.507265 | 1.499262 | true | IMDH2_HUMAN_1_514_0/mol_21960.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21960.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)CCC4N(C)C)cc(O)c2cc1-c1cnco1 | 1 | 9 | -5.82209 | 1.444892 | 5.561236 | 0.316158 | 0.206991 | 0.053133 | 4.583283 | 5.141948 | 0.449914 | 1.449041 | 1.060134 | 0.255228 | 0.533049 | 0.540696 | true | IMDH2_HUMAN_1_514_0/mol_21961.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21961.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -3.33724 | 4.696406 | 13.512893 | 0.160112 | 0.112657 | 0.024698 | 5.04315 | 4.638516 | 0.555147 | 0.807467 | 0.526947 | 0.150181 | 1.10588 | 0.787097 | true | IMDH2_HUMAN_1_514_0/mol_21962.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21962.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(OC)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | 9.64684 | 4.695489 | 11.296405 | 0.311225 | 0.157284 | 0.071602 | 5.556965 | 5.230158 | 0.417842 | 1.729468 | 0.839182 | 0.424634 | 0.11627 | 0.622157 | true | IMDH2_HUMAN_1_514_0/mol_21963.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21963.sdf |
IMDH2_HUMAN_1_514_0 | CNC1CCc2ccc(-c3cc(O)c4cc(-c5cnco5)c(OC)cc4n3)cc21 | 1 | 9 | 8.86364 | -2.610433 | 6.342093 | 0.399562 | 0.23259 | 0.080348 | 5.700098 | 5.45755 | 0.289792 | 2.277542 | 1.272456 | 0.464744 | 0.611466 | 0.839517 | true | IMDH2_HUMAN_1_514_0/mol_21964.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21964.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)N(C(C)=O)CCO4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -4.18296 | 1.072454 | 8.14472 | 0.27144 | 0.162942 | 0.053278 | 5.76098 | 5.108304 | 0.432349 | 1.563759 | 0.848896 | 0.342654 | 0.112783 | 0.652276 | true | IMDH2_HUMAN_1_514_0/mol_21965.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21965.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CCC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -6.62498 | -3.354296 | 3.441185 | 0.197157 | 0.14889 | 0.034298 | 5.354544 | 5.23038 | 0.311363 | 1.055688 | 0.784438 | 0.208035 | 1.271534 | 0.977123 | true | IMDH2_HUMAN_1_514_0/mol_21966.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21966.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)CN(C)C4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 6.19783 | 4.011899 | 6.662943 | 0.284796 | 0.183734 | 0.058214 | 5.226812 | 4.662341 | 0.520903 | 1.488573 | 0.874922 | 0.346147 | 0.149042 | 0.80491 | true | IMDH2_HUMAN_1_514_0/mol_21967.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21967.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N3CCCC3)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -3.49825 | -2.362716 | 4.336254 | 0.334181 | 0.192402 | 0.070945 | 6.086224 | 5.333165 | 0.52523 | 2.033899 | 1.054896 | 0.478437 | 0.180029 | 1.152988 | true | IMDH2_HUMAN_1_514_0/mol_21968.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21968.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N3CCCC3)CCO4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -3.20283 | -4.358097 | 4.237414 | 0.297361 | 0.147007 | 0.072701 | 5.509024 | 5.420415 | 0.389802 | 1.638171 | 0.806719 | 0.430808 | 0.827182 | 1.020827 | true | IMDH2_HUMAN_1_514_0/mol_21969.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21969.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N(C)C(=O)CN3CCOCC3)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 6.02004 | 4.782823 | 8.362214 | 0.304555 | 0.15429 | 0.068065 | 5.887805 | 5.561829 | 0.451209 | 1.79316 | 0.87329 | 0.421037 | 1.974974 | 0.929756 | true | IMDH2_HUMAN_1_514_0/mol_21970.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21970.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3cccc(N4CCCC4)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -4.48708 | -3.706419 | 2.925134 | 0.372648 | 0.201813 | 0.081152 | 5.521885 | 5.101246 | 0.570163 | 2.057718 | 1.048385 | 0.495408 | 0.731353 | 0.789304 | true | IMDH2_HUMAN_1_514_0/mol_21971.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21971.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(O)CCC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | 3.48394 | -4.219729 | 4.560338 | 0.373125 | 0.263085 | 0.082033 | 5.6079 | 5.387694 | 0.346321 | 2.092445 | 1.439148 | 0.515881 | 0.005587 | 1.461285 | true | IMDH2_HUMAN_1_514_0/mol_21972.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21972.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc(C)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1 | 1 | 9 | -5.96441 | 1.137993 | 6.738879 | 0.23427 | 0.113465 | 0.047734 | 5.538686 | 4.81157 | 0.427949 | 1.297549 | 0.552951 | 0.27772 | 0.718655 | 1.216947 | true | IMDH2_HUMAN_1_514_0/mol_21973.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21973.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccc4c(c3)C(N3CCOCC3)CC4)cc(O)c2cc1-c1cnco1 | 1 | 9 | -6.88263 | -0.127672 | 6.40972 | 0.172751 | 0.132957 | 0.028722 | 5.007981 | 4.855454 | 0.298479 | 0.865133 | 0.646409 | 0.151853 | 2.046009 | 1.237318 | true | IMDH2_HUMAN_1_514_0/mol_21974.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21974.sdf |
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