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 | COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1 | 1 | 9 | 2.01972 | -5.111192 | 2.72766 | 0.267157 | 0.145481 | 0.059378 | 4.653532 | 4.668375 | 0.148994 | 1.243222 | 0.680131 | 0.280639 | 0.44707 | 0.601983 | true | IMDH2_HUMAN_1_514_0/mol_21671.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21671.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1 | 1 | 9 | -10.00601 | -8.507477 | 0.964386 | 0.498935 | 0.274883 | 0.102064 | 5.367841 | 5.183866 | 0.259209 | 2.678205 | 1.426301 | 0.545272 | 2.776418 | 1.99173 | true | IMDH2_HUMAN_1_514_0/mol_21672.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21672.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1 | 1 | 9 | -7.58865 | -7.323011 | 1.564107 | 0.275489 | 0.176581 | 0.048753 | 5.322375 | 5.414961 | 0.252086 | 1.466258 | 0.955465 | 0.260568 | 3.181884 | 2.270224 | true | IMDH2_HUMAN_1_514_0/mol_21673.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21673.sdf |
IMDH2_HUMAN_1_514_0 | CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1 | 1 | 9 | -3.04072 | -4.829667 | 1.829956 | 0.253689 | 0.177827 | 0.034073 | 5.257303 | 5.081009 | 0.246737 | 1.333722 | 0.904277 | 0.183815 | 2.497374 | 2.670976 | true | IMDH2_HUMAN_1_514_0/mol_21674.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21674.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1 | 1 | 9 | -6.09305 | -7.120841 | 1.489714 | 0.439431 | 0.375345 | 0.03926 | 4.598122 | 4.831358 | 0.304191 | 2.020557 | 1.808827 | 0.178399 | 0.338743 | 0.222606 | true | IMDH2_HUMAN_1_514_0/mol_24.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_24.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)cc2)c1 | 1 | 9 | -5.96449 | -7.271827 | 0.835068 | 0.418647 | 0.337734 | 0.053813 | 4.62955 | 4.863724 | 0.288118 | 1.938145 | 1.645841 | 0.286634 | 0.131088 | 0.457555 | true | IMDH2_HUMAN_1_514_0/mol_21675.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21675.sdf |
IMDH2_HUMAN_1_514_0 | CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1 | 1 | 9 | -7.66348 | -6.135577 | 2.226964 | 0.33501 | 0.176607 | 0.096225 | 5.081033 | 4.842907 | 0.255877 | 1.702194 | 0.864422 | 0.49199 | 2.551641 | 1.38749 | true | IMDH2_HUMAN_1_514_0/mol_21676.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21676.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)/C=C/c2ccco2)ccc1-c1cnco1 | 1 | 9 | 2.42023 | -0.966906 | 10.202488 | 0.412035 | 0.261774 | 0.070466 | 3.901655 | 4.430912 | 0.382808 | 1.607619 | 1.148357 | 0.274365 | 0.255893 | 0.516439 | true | IMDH2_HUMAN_1_514_0/mol_21677.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21677.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-n1cncn1 | 1 | 9 | -8.51567 | -7.667866 | 0.678459 | 0.284867 | 0.211668 | 0.042133 | 5.041958 | 4.816167 | 0.137061 | 1.436289 | 1.023766 | 0.22517 | 1.438675 | 1.359493 | true | IMDH2_HUMAN_1_514_0/mol_21678.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21678.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1ncco1 | 1 | 9 | -9.009 | -2.812426 | 11.091201 | 0.325585 | 0.214127 | 0.079215 | 4.970041 | 4.737783 | 0.153953 | 1.618172 | 1.020582 | 0.397328 | 1.557903 | 1.011761 | true | IMDH2_HUMAN_1_514_0/mol_21679.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21679.sdf |
IMDH2_HUMAN_1_514_0 | C=Cc1c(N)ccc2cnccc12 | 1 | 9 | -4.83945 | -5.455443 | 0.380846 | 0.527431 | 0.448656 | 0.039321 | 4.297801 | 4.554378 | 0.221703 | 2.266793 | 2.043485 | 0.204683 | 0.210663 | 0.168647 | true | IMDH2_HUMAN_1_514_0/mol_25.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_25.sdf |
IMDH2_HUMAN_1_514_0 | O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Br | 1 | 9 | -8.91133 | -5.625148 | 4.472321 | 0.590796 | 0.371027 | 0.113522 | 5.695786 | 5.125397 | 0.583813 | 3.36505 | 1.94006 | 0.754407 | 0.015697 | 0.324779 | true | IMDH2_HUMAN_1_514_0/mol_26.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_26.sdf |
IMDH2_HUMAN_1_514_0 | O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Cl | 1 | 9 | -3.75452 | 2.501934 | 23.947796 | 0.637218 | 0.457084 | 0.108733 | 5.806729 | 5.3777 | 0.562926 | 3.700154 | 2.482209 | 0.718449 | 0.695167 | 0.444603 | true | IMDH2_HUMAN_1_514_0/mol_27.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_27.sdf |
IMDH2_HUMAN_1_514_0 | c1ccc(-c2cnc(Nc3ccc4cncnc4c3)o2)cc1 | 1 | 9 | -6.88591 | -6.497538 | 1.74637 | 0.40485 | 0.333888 | 0.049403 | 5.392477 | 4.712461 | 0.430646 | 2.183146 | 1.581964 | 0.323639 | 0.88634 | 0.935561 | true | IMDH2_HUMAN_1_514_0/mol_28.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_28.sdf |
IMDH2_HUMAN_1_514_0 | c1ccc(-c2cnc(Nc3ccc4cnccc4c3)o2)cc1 | 1 | 9 | -6.98552 | -7.023133 | 1.031454 | 0.526319 | 0.353035 | 0.100677 | 4.437634 | 4.487004 | 0.286985 | 2.335612 | 1.584695 | 0.473221 | 0.884175 | 1.071389 | true | IMDH2_HUMAN_1_514_0/mol_29.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_29.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(Cc3ccccc3)cc2cc1-c1cnco1 | 1 | 9 | -7.271 | -6.533687 | 1.218683 | 0.472707 | 0.331251 | 0.081342 | 5.222735 | 4.964577 | 0.411089 | 2.468824 | 1.664308 | 0.49425 | 0.558771 | 1.094232 | true | IMDH2_HUMAN_1_514_0/mol_5.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_5.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cocn1 | 1 | 9 | -7.39056 | -7.467794 | 1.103391 | 0.24127 | 0.195421 | 0.035086 | 5.651052 | 5.279598 | 0.40902 | 1.363431 | 1.037505 | 0.233217 | 0.478977 | 1.32966 | true | IMDH2_HUMAN_1_514_0/mol_21680.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21680.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cocn1 | 1 | 9 | 7.17169 | -5.191423 | 4.554465 | 0.467942 | 0.223103 | 0.097357 | 4.77273 | 4.824415 | 0.280437 | 2.233359 | 1.077918 | 0.466275 | 0.007196 | 0.747733 | true | IMDH2_HUMAN_1_514_0/mol_21681.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21681.sdf |
IMDH2_HUMAN_1_514_0 | CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1 | 1 | 9 | -10.73285 | -8.522747 | 1.150007 | 0.428993 | 0.223847 | 0.092938 | 5.246023 | 5.215013 | 0.380485 | 2.250506 | 1.174766 | 0.501867 | 3.046656 | 2.016627 | true | IMDH2_HUMAN_1_514_0/mol_21682.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21682.sdf |
IMDH2_HUMAN_1_514_0 | CNc1nc(Nc2ccc(-c3cocn3)c(OC)c2)nc(-c2ccccc2)n1 | 1 | 9 | -7.94569 | -0.162896 | 13.429892 | 0.255422 | 0.112017 | 0.070665 | 4.626771 | 4.479554 | 0.229017 | 1.18178 | 0.51146 | 0.339869 | 1.810113 | 1.71332 | true | IMDH2_HUMAN_1_514_0/mol_21683.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21683.sdf |
IMDH2_HUMAN_1_514_0 | Clc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1 | 1 | 9 | 21.68456 | -3.085766 | 8.838039 | 0.327454 | 0.258361 | 0.046258 | 4.946862 | 5.059916 | 0.313115 | 1.619868 | 1.30773 | 0.247768 | 0.855341 | 1.088125 | true | IMDH2_HUMAN_1_514_0/mol_21684.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21684.sdf |
IMDH2_HUMAN_1_514_0 | CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1 | 1 | 9 | -6.21154 | -4.951374 | 1.13322 | 0.322033 | 0.174638 | 0.061136 | 5.479207 | 4.676111 | 0.441764 | 1.764487 | 0.829258 | 0.361316 | 1.057617 | 0.468198 | true | IMDH2_HUMAN_1_514_0/mol_21685.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21685.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(Cl)c2)c1 | 1 | 9 | 54.62107 | 11.4479 | 28.090448 | 0.467053 | 0.308552 | 0.085977 | 5.607881 | 5.404445 | 0.166181 | 2.61918 | 1.677879 | 0.514118 | 1.058549 | 0.699594 | true | IMDH2_HUMAN_1_514_0/mol_21686.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21686.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1 | 1 | 9 | -10.73614 | -8.771642 | 1.002949 | 0.407933 | 0.227904 | 0.081649 | 5.132372 | 5.103586 | 0.235467 | 2.093665 | 1.158068 | 0.406351 | 2.889137 | 2.131368 | true | IMDH2_HUMAN_1_514_0/mol_21687.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21687.sdf |
IMDH2_HUMAN_1_514_0 | CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1 | 1 | 9 | -6.31476 | -5.937869 | 1.529279 | 0.273506 | 0.193267 | 0.062198 | 5.534017 | 5.2803 | 0.391751 | 1.513588 | 1.041476 | 0.401357 | 2.888441 | 3.046872 | true | IMDH2_HUMAN_1_514_0/mol_21688.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21688.sdf |
IMDH2_HUMAN_1_514_0 | CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1 | 1 | 9 | -7.50475 | -7.396368 | 1.381704 | 0.264967 | 0.210531 | 0.038795 | 5.768829 | 5.390859 | 0.259657 | 1.52855 | 1.140318 | 0.245617 | 0.914317 | 1.747182 | true | IMDH2_HUMAN_1_514_0/mol_21689.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21689.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2cc(-c3ccccc3)on2)ccc1-c1cnco1 | 1 | 9 | -6.7779 | -5.94423 | 1.791216 | 0.360224 | 0.262596 | 0.049063 | 4.86097 | 4.824019 | 0.191209 | 1.75104 | 1.264182 | 0.233527 | 0.5667 | 1.265664 | true | IMDH2_HUMAN_1_514_0/mol_21505.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21505.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2noc(-c3ccccc3)n2)ccc1-c1cnco1 | 1 | 9 | 4.88266 | -5.894884 | 3.884966 | 0.392142 | 0.177554 | 0.082902 | 4.773998 | 4.647276 | 0.240527 | 1.872087 | 0.832843 | 0.409979 | 0.088193 | 0.702846 | true | IMDH2_HUMAN_1_514_0/mol_21506.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21506.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nc(-c3ccccc3)cs2)ccc1-c1cnco1 | 1 | 9 | -7.98376 | -5.947258 | 1.773803 | 0.367062 | 0.139646 | 0.081458 | 5.084923 | 4.293139 | 0.370952 | 1.86648 | 0.624017 | 0.445356 | 1.995311 | 1.753443 | true | IMDH2_HUMAN_1_514_0/mol_21507.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21507.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2cnc(-c3ccccc3)s2)ccc1-c1cnco1 | 1 | 9 | -3.25279 | 6.465198 | 29.806623 | 0.507579 | 0.277754 | 0.101286 | 5.749099 | 4.909616 | 0.385988 | 2.918122 | 1.399729 | 0.637798 | 0.197629 | 1.134963 | true | IMDH2_HUMAN_1_514_0/mol_21508.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21508.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1-c1cnco1 | 1 | 9 | -7.05752 | 3.43097 | 29.627087 | 0.310317 | 0.233499 | 0.047239 | 4.968704 | 4.757406 | 0.34494 | 1.541875 | 1.11415 | 0.253783 | 0.857859 | 1.485293 | true | IMDH2_HUMAN_1_514_0/mol_21509.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21509.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nnc(-c3ccccc3)o2)ccc1-c1cnco1 | 1 | 9 | -7.02802 | -6.859072 | 0.775078 | 0.473637 | 0.28812 | 0.10973 | 5.60096 | 5.169194 | 0.234174 | 2.652822 | 1.49845 | 0.615957 | 0.013308 | 0.735071 | true | IMDH2_HUMAN_1_514_0/mol_21510.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21510.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nc(N)n(-c3ccccc3)n2)ccc1-c1cnco1 | 1 | 9 | -8.36312 | -6.324551 | 1.28636 | 0.344749 | 0.269949 | 0.044734 | 4.802994 | 4.775461 | 0.383302 | 1.655828 | 1.297119 | 0.271491 | 2.216034 | 1.394052 | true | IMDH2_HUMAN_1_514_0/mol_21511.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21511.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2nnc(-c3ccccc3)s2)ccc1-c1cnco1 | 1 | 9 | 2.72268 | 1.885301 | 10.250301 | 0.494166 | 0.258154 | 0.118246 | 5.289462 | 4.916721 | 0.349244 | 2.613874 | 1.30136 | 0.669301 | 0.219675 | 0.515017 | true | IMDH2_HUMAN_1_514_0/mol_21512.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21512.sdf |
IMDH2_HUMAN_1_514_0 | COc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1 | 1 | 9 | -7.97749 | -5.543432 | 1.8168 | 0.381925 | 0.272913 | 0.057208 | 5.17189 | 4.893857 | 0.239406 | 1.975272 | 1.347165 | 0.340693 | 2.267241 | 1.808603 | true | IMDH2_HUMAN_1_514_0/mol_21513.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21513.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC2=NCC(c3ccccc3)O2)ccc1-c1cnco1 | 1 | 9 | -8.70263 | -8.228081 | 0.693071 | 0.446393 | 0.303993 | 0.106381 | 4.901905 | 4.94989 | 0.190966 | 2.188174 | 1.50746 | 0.537479 | 2.083479 | 1.18738 | true | IMDH2_HUMAN_1_514_0/mol_21514.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21514.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(-c2ccccc2)nc(Nc2ccc(-c3cnco3)c(OC)c2)n1 | 1 | 9 | -5.2586 | -6.574962 | 1.645149 | 0.315812 | 0.249533 | 0.051318 | 4.768841 | 4.785387 | 0.123401 | 1.506055 | 1.196703 | 0.256611 | 2.937475 | 2.319061 | true | IMDH2_HUMAN_1_514_0/mol_21515.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21515.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(N/C(=N/c2cccc(CNC(=O)OCC3CCOC3)c2)NC#N)ccc1-c1cnco1 | 1 | 9 | -9.11817 | -8.478827 | 0.484653 | 0.387937 | 0.33171 | 0.042264 | 5.753325 | 5.714072 | 0.264126 | 2.231929 | 1.902168 | 0.303116 | 1.759048 | 1.395345 | true | IMDH2_HUMAN_1_514_0/mol_21518.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21518.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)c2ccccc2)ccc1-c1cnco1 | 1 | 9 | -6.1733 | -4.129746 | 7.308037 | 0.271918 | 0.160053 | 0.044976 | 4.308156 | 4.023346 | 0.347044 | 1.171466 | 0.651554 | 0.219348 | 1.183998 | 0.959922 | true | IMDH2_HUMAN_1_514_0/mol_21519.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21519.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3ccccc3)c(C=O)c2cc1-c1cnco1 | 1 | 9 | -4.12147 | -2.832822 | 2.871013 | 0.24586 | 0.206968 | 0.028266 | 4.718622 | 4.330936 | 0.407067 | 1.160122 | 0.900538 | 0.177769 | 1.060054 | 0.567426 | true | IMDH2_HUMAN_1_514_0/mol_10.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_10.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3csc4ccccc34)c(C=O)c2cc1-c1cnco1 | 1 | 9 | -7.75965 | 0.557378 | 8.743656 | 0.345004 | 0.177757 | 0.063809 | 5.687694 | 4.693592 | 0.670247 | 1.962277 | 0.855634 | 0.416555 | 0.8046 | 0.796017 | true | IMDH2_HUMAN_1_514_0/mol_11.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_11.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3csc4ccccc34)c(C#N)c2cc1-c1cnco1 | 1 | 9 | -4.96593 | 2.335034 | 18.007003 | 0.358641 | 0.255781 | 0.084797 | 5.664986 | 5.239393 | 0.464707 | 2.031696 | 1.360956 | 0.511443 | 1.231821 | 1.550399 | true | IMDH2_HUMAN_1_514_0/mol_12.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_12.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c3c(c2cc1-c1cnco1)CCCC(=O)C3 | 1 | 9 | -7.01061 | -5.245233 | 2.873015 | 0.377082 | 0.222694 | 0.100848 | 4.549417 | 4.479919 | 0.504678 | 1.715505 | 1.033476 | 0.549101 | 2.723174 | 1.620049 | true | IMDH2_HUMAN_1_514_0/mol_13.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_13.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3csc4ccccc34)cc2cc1-c1cnco1 | 1 | 9 | -8.4374 | -5.591351 | 2.758015 | 0.413802 | 0.232605 | 0.073641 | 5.188436 | 4.64778 | 0.540167 | 2.146987 | 1.103541 | 0.437885 | 2.641912 | 1.641719 | true | IMDH2_HUMAN_1_514_0/mol_14.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_14.sdf |
IMDH2_HUMAN_1_514_0 | CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Cl)c1 | 1 | 9 | 12.96644 | -2.834681 | 7.519036 | 0.179008 | 0.111625 | 0.029664 | 5.236219 | 4.788123 | 0.304807 | 0.937327 | 0.540774 | 0.171902 | 0.268457 | 0.445797 | true | IMDH2_HUMAN_1_514_0/mol_21690.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21690.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c3c(c2cc1-c1cnco1)CC(=O)CC3 | 1 | 9 | -5.9721 | -3.11816 | 4.769938 | 0.608365 | 0.402062 | 0.120421 | 5.113901 | 4.605627 | 0.584271 | 3.111116 | 1.882928 | 0.697441 | 0.116206 | 0.644109 | true | IMDH2_HUMAN_1_514_0/mol_15.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_15.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc3cnccc3c2)c1 | 1 | 9 | -5.38119 | 9.211601 | 44.278585 | 0.400118 | 0.267368 | 0.090405 | 4.289958 | 4.769666 | 0.429634 | 1.71649 | 1.279289 | 0.45067 | 0.555458 | 0.316685 | true | IMDH2_HUMAN_1_514_0/mol_16.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_16.sdf |
IMDH2_HUMAN_1_514_0 | O=C(NCc1ccccc1)Nc1ccc2cnccc2c1 | 1 | 9 | -6.27667 | -6.806096 | 1.402369 | 0.465088 | 0.303719 | 0.068117 | 5.52421 | 4.878251 | 0.322259 | 2.569244 | 1.49468 | 0.425497 | 0.116325 | 0.563334 | true | IMDH2_HUMAN_1_514_0/mol_17.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_17.sdf |
IMDH2_HUMAN_1_514_0 | Nc1ccc2cnccc2c1Cl | 1 | 9 | -6.08787 | -5.502287 | 0.435151 | 0.682111 | 0.534158 | 0.08039 | 4.988756 | 4.60819 | 0.26305 | 3.402886 | 2.464939 | 0.426364 | 0.259951 | 0.191269 | true | IMDH2_HUMAN_1_514_0/mol_18.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_18.sdf |
IMDH2_HUMAN_1_514_0 | Cc1ccccc1NC(=O)Nc1ccc2cnccc2c1 | 1 | 9 | 26.22051 | 8.817213 | 30.51895 | 0.581838 | 0.452385 | 0.081235 | 5.022316 | 4.979965 | 0.51239 | 2.922175 | 2.282739 | 0.571364 | 0.339555 | 0.327357 | true | IMDH2_HUMAN_1_514_0/mol_19.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_19.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc3cncnc3c2)c1 | 1 | 9 | -9.08644 | -5.777123 | 3.358909 | 0.457831 | 0.381105 | 0.037751 | 5.00663 | 4.930246 | 0.370427 | 2.29219 | 1.876656 | 0.21433 | 0.097976 | 0.191786 | true | IMDH2_HUMAN_1_514_0/mol_20.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_20.sdf |
IMDH2_HUMAN_1_514_0 | Nc1ccc2cnccc2c1Br | 1 | 9 | -5.33704 | -5.490803 | 0.225043 | 0.533587 | 0.443655 | 0.040056 | 5.012807 | 4.425063 | 0.306702 | 2.674766 | 1.970992 | 0.296346 | 0.38524 | 0.182137 | true | IMDH2_HUMAN_1_514_0/mol_21.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21.sdf |
IMDH2_HUMAN_1_514_0 | O=C(Nc1ccccc1)Nc1ccc2cnccc2c1 | 1 | 9 | -6.83832 | 18.312398 | 40.897951 | 0.618052 | 0.415943 | 0.090543 | 4.342879 | 4.67725 | 0.358038 | 2.684123 | 1.945792 | 0.423643 | 0.443633 | 0.21249 | true | IMDH2_HUMAN_1_514_0/mol_22.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22.sdf |
IMDH2_HUMAN_1_514_0 | C=CCc1c(N)ccc2cnccc12 | 1 | 9 | -5.81968 | -5.46449 | 0.342389 | 0.451482 | 0.385617 | 0.039864 | 4.805522 | 4.622322 | 0.202279 | 2.169607 | 1.787041 | 0.234695 | 0.135221 | 0.356496 | true | IMDH2_HUMAN_1_514_0/mol_23.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_23.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3ccccc3)cc2cc1-c1cnco1 | 1 | 9 | -2.61156 | 0.198647 | 12.444383 | 0.532088 | 0.279586 | 0.110902 | 5.095392 | 4.624037 | 0.428054 | 2.711197 | 1.312461 | 0.595862 | 0.058262 | 0.931149 | true | IMDH2_HUMAN_1_514_0/mol_6.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_6.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(-c3ccccc3)c(C#N)c2cc1-c1cnco1 | 1 | 9 | -5.67097 | -3.976479 | 4.380854 | 0.340051 | 0.229861 | 0.096823 | 5.179975 | 4.930922 | 0.315995 | 1.761454 | 1.124535 | 0.466573 | 0.771025 | 0.833484 | true | IMDH2_HUMAN_1_514_0/mol_7.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_7.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(Cc3ccccc3)c(C#N)c2cc1-c1cnco1 | 1 | 9 | -7.41751 | -5.802582 | 1.610136 | 0.400672 | 0.321209 | 0.05045 | 5.701441 | 5.397053 | 0.301725 | 2.284407 | 1.740115 | 0.327461 | 0.822911 | 1.007246 | true | IMDH2_HUMAN_1_514_0/mol_8.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_8.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc2[nH]c(Cc3ccccc3)c(C=O)c2cc1-c1cnco1 | 1 | 9 | -6.53991 | -5.33358 | 2.613444 | 0.344679 | 0.244277 | 0.070967 | 4.875559 | 4.751983 | 0.35377 | 1.680504 | 1.17446 | 0.385471 | 2.185706 | 1.753997 | true | IMDH2_HUMAN_1_514_0/mol_9.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_9.sdf |
IMDH2_HUMAN_1_514_0 | CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1 | 1 | 9 | -7.74438 | -7.826724 | 0.941639 | 0.250568 | 0.182482 | 0.040186 | 6.008595 | 5.401 | 0.314539 | 1.505563 | 0.991691 | 0.258656 | 1.153594 | 1.621311 | true | IMDH2_HUMAN_1_514_0/mol_21691.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21691.sdf |
IMDH2_HUMAN_1_514_0 | Cc1cccc(NC(=O)Nc2ccc(-c3ocnc3C)cc2)c1 | 1 | 9 | -8.44882 | -5.85691 | 3.862129 | 0.47045 | 0.332646 | 0.076161 | 5.655184 | 5.160541 | 0.28477 | 2.660484 | 1.7236 | 0.449108 | 0.122847 | 0.273942 | true | IMDH2_HUMAN_1_514_0/mol_21692.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21692.sdf |
IMDH2_HUMAN_1_514_0 | CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1 | 1 | 9 | -9.06811 | -7.657311 | 0.709535 | 0.338521 | 0.21015 | 0.07193 | 5.972971 | 5.878556 | 0.471009 | 2.021979 | 1.251593 | 0.476632 | 1.901127 | 1.636964 | true | IMDH2_HUMAN_1_514_0/mol_21693.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21693.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cocn1 | 1 | 9 | -9.38696 | -6.150694 | 2.06021 | 0.350652 | 0.166463 | 0.08066 | 5.7446 | 5.107939 | 0.382599 | 2.014358 | 0.873288 | 0.492429 | 2.172322 | 2.241999 | true | IMDH2_HUMAN_1_514_0/mol_21694.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21694.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)NC(C)(C)c2ccccc2)ccc1-c1cnco1 | 1 | 9 | -1.37265 | -2.957497 | 4.252603 | 0.35569 | 0.236714 | 0.071997 | 4.947545 | 5.033533 | 0.310131 | 1.759794 | 1.200916 | 0.406831 | 0.370276 | 0.249247 | true | IMDH2_HUMAN_1_514_0/mol_21695.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21695.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)Nc2cccc(CNC(=O)O[C@@H]3CCOC3)c2)ccc1-c1cnco1 | 1 | 9 | -7.33113 | -6.854923 | 1.346329 | 0.308975 | 0.20255 | 0.050337 | 5.941478 | 5.294447 | 0.362013 | 1.835771 | 1.083044 | 0.326061 | 0.007302 | 0.423432 | true | IMDH2_HUMAN_1_514_0/mol_21696.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21696.sdf |
IMDH2_HUMAN_1_514_0 | COC(=O)C(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(OC)c1 | 1 | 9 | -3.43725 | -5.697373 | 1.614212 | 0.478822 | 0.219357 | 0.098077 | 4.823757 | 4.689882 | 0.434942 | 2.309723 | 1.039422 | 0.492033 | 0.372686 | 0.55905 | true | IMDH2_HUMAN_1_514_0/mol_21697.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21697.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)Nc2ccccc2)ccc1-c1cnco1 | 1 | 9 | 117.79948 | 16.895627 | 37.177717 | 0.55994 | 0.271823 | 0.157336 | 5.713544 | 4.770484 | 0.457185 | 3.199243 | 1.356575 | 0.921838 | 0.328054 | 0.341961 | true | IMDH2_HUMAN_1_514_0/mol_21698.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21698.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)CC(=O)Nc2cccc(C)c2)ccc1-c1cnco1 | 1 | 9 | -8.57736 | -7.923678 | 0.757999 | 0.380162 | 0.242538 | 0.090747 | 4.874444 | 4.971393 | 0.232481 | 1.853078 | 1.210877 | 0.472345 | 2.194642 | 1.008207 | true | IMDH2_HUMAN_1_514_0/mol_21699.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21699.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)NC(C)(C)CN(C)C)ccc1-c1cnco1 | 1 | 9 | -3.98901 | -4.151619 | 1.715366 | 0.458583 | 0.229951 | 0.097646 | 5.032175 | 4.702405 | 0.5457 | 2.30767 | 1.089125 | 0.520159 | 0.319323 | 0.443493 | true | IMDH2_HUMAN_1_514_0/mol_21700.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21700.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)NC2(CO)CCCC2)ccc1-c1cnco1 | 1 | 9 | 6.81637 | -2.002378 | 5.419294 | 0.57256 | 0.247519 | 0.126923 | 5.7521 | 4.998553 | 0.512454 | 3.293423 | 1.274124 | 0.779446 | 0.338867 | 0.387262 | true | IMDH2_HUMAN_1_514_0/mol_21701.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21701.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)C(=O)NC(C)(C)CO)ccc1-c1cnco1 | 1 | 9 | -4.40044 | -4.503996 | 3.650992 | 0.689668 | 0.243774 | 0.180114 | 5.036368 | 4.630119 | 0.265809 | 3.47342 | 1.153963 | 0.910616 | 0.077397 | 0.192867 | true | IMDH2_HUMAN_1_514_0/mol_21702.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21702.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(NC(=O)CC(=O)Nc2ccccc2)ccc1-c1cnco1 | 1 | 9 | -8.71672 | -7.688426 | 0.859196 | 0.495058 | 0.346482 | 0.059953 | 5.030377 | 5.119394 | 0.245489 | 2.490329 | 1.776768 | 0.327014 | 1.273155 | 0.674667 | true | IMDH2_HUMAN_1_514_0/mol_21703.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21703.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C/C=C(\C)CCC(=O)O)cc(Br)c(C)c1C | 1 | 9 | -7.55058 | -6.931447 | 0.863696 | 0.670749 | 0.4254 | 0.129399 | 5.410204 | 5.086288 | 0.206406 | 3.628887 | 2.180237 | 0.733225 | 0.076042 | 0.744521 | true | IMDH2_HUMAN_1_514_0/mol_21704.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21704.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c([N+](=O)[O-])c(Cl)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -7.44999 | -7.275914 | 0.751915 | 0.684758 | 0.515204 | 0.125197 | 6.646366 | 6.043561 | 0.3588 | 4.55115 | 3.148664 | 0.921987 | 0.667356 | 0.428618 | true | IMDH2_HUMAN_1_514_0/mol_21705.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21705.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(Br)c(Cl)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -7.1217 | -6.744853 | 0.663705 | 0.615673 | 0.368466 | 0.102788 | 6.250675 | 5.462871 | 0.420824 | 3.848374 | 2.052198 | 0.746679 | 0.161009 | 1.016537 | true | IMDH2_HUMAN_1_514_0/mol_21706.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21706.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(C#N)c(Cl)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -6.81955 | -6.738772 | 0.676283 | 0.423749 | 0.2579 | 0.081505 | 5.755641 | 5.384373 | 0.371939 | 2.438947 | 1.408482 | 0.514539 | 0.169135 | 0.780628 | true | IMDH2_HUMAN_1_514_0/mol_21707.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21707.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C | 0 | 9 | -6.43455 | -6.853626 | 0.599015 | 0.420346 | 0.332342 | 0.038303 | 5.057361 | 4.846677 | 0.170538 | 2.125842 | 1.613544 | 0.219259 | 0.215469 | 1.148562 | true | IMDH2_HUMAN_1_514_0/mol_21708.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21708.sdf |
IMDH2_HUMAN_1_514_0 | CO/N=C/c1c(C)c(C)c(OC)c(C/C=C(\C)CCC(=O)O)c1O | 0 | 9 | -5.12563 | -4.997183 | 2.870098 | 0.630887 | 0.404994 | 0.128585 | 4.01031 | 4.473465 | 0.633783 | 2.530051 | 1.783343 | 0.499145 | 0.641432 | 0.832188 | true | IMDH2_HUMAN_1_514_0/mol_21709.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21709.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(/C=N/O)c(O)c1C/C=C(\C)CCC(=O)O | 0 | 9 | -8.75482 | -7.537504 | 0.840799 | 0.430921 | 0.327193 | 0.063101 | 5.301157 | 5.421827 | 0.174567 | 2.28438 | 1.771477 | 0.328168 | 0.793148 | 0.608992 | true | IMDH2_HUMAN_1_514_0/mol_21710.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21710.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(F)c(Cl)c1C/C=C(\C)CCC(=O)O | 0 | 9 | -7.60455 | -7.155231 | 0.667519 | 0.46884 | 0.334542 | 0.095271 | 5.585855 | 5.356011 | 0.137983 | 2.618873 | 1.797842 | 0.539621 | 0.81233 | 0.763065 | true | IMDH2_HUMAN_1_514_0/mol_21711.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21711.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)cc(Cl)c1C/C=C(\C)CCC(=O)O | 0 | 9 | -6.65931 | -6.647238 | 0.542699 | 0.500575 | 0.307743 | 0.090148 | 5.151245 | 5.007246 | 0.18824 | 2.578585 | 1.545986 | 0.474172 | 1.036508 | 0.650016 | true | IMDH2_HUMAN_1_514_0/mol_21712.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21712.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(Cl)c(Cl)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -7.14946 | -6.951812 | 0.625301 | 0.599388 | 0.313108 | 0.146103 | 6.232132 | 5.464843 | 0.439247 | 3.735467 | 1.761053 | 0.980958 | 0.114221 | 0.733021 | true | IMDH2_HUMAN_1_514_0/mol_21713.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21713.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(O)c(Cl)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.22361 | -7.16729 | 0.824594 | 0.64622 | 0.440378 | 0.109163 | 5.76314 | 5.233693 | 0.389354 | 3.724255 | 2.33743 | 0.719375 | 0.008458 | 0.799617 | true | IMDH2_HUMAN_1_514_0/mol_21714.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21714.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(F)c(F)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.00519 | -7.147899 | 0.796951 | 0.447586 | 0.353956 | 0.063445 | 5.117168 | 5.146162 | 0.283325 | 2.290375 | 1.83086 | 0.374998 | 0.588281 | 0.905138 | true | IMDH2_HUMAN_1_514_0/mol_21715.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21715.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -6.39821 | -7.013256 | 0.515678 | 0.45714 | 0.346924 | 0.06577 | 5.54618 | 5.175654 | 0.354188 | 2.535381 | 1.812933 | 0.440848 | 0.006445 | 1.008448 | true | IMDH2_HUMAN_1_514_0/mol_21716.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21716.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(Cl)c(N)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.03838 | -7.208401 | 0.626451 | 0.496858 | 0.373629 | 0.062414 | 5.816835 | 5.714083 | 0.222285 | 2.89014 | 2.131838 | 0.349621 | 2.004496 | 0.70728 | true | IMDH2_HUMAN_1_514_0/mol_21717.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21717.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.08502 | -7.139248 | 0.813688 | 0.592467 | 0.424524 | 0.084835 | 5.494019 | 5.319362 | 0.199841 | 3.255025 | 2.26521 | 0.499716 | 0.066773 | 0.359737 | true | IMDH2_HUMAN_1_514_0/mol_21718.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21718.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)cc(O)c1C/C=C(\C)CCC(=O)O | 0 | 9 | -7.65234 | -6.857572 | 0.645357 | 0.395244 | 0.264693 | 0.052631 | 4.720582 | 4.518066 | 0.234973 | 1.865783 | 1.203283 | 0.284405 | 0.143628 | 0.636477 | true | IMDH2_HUMAN_1_514_0/mol_21719.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21719.sdf |
IMDH2_HUMAN_1_514_0 | C/C(=C\Cc1c(O)c2c(c(C)c1C(N)=O)COC2=O)CCC(=O)O | 1 | 9 | -8.99616 | -8.155306 | 0.977981 | 0.724905 | 0.496904 | 0.16235 | 5.977688 | 5.459019 | 0.506935 | 4.333255 | 2.785284 | 1.088528 | 0.125047 | 0.172476 | true | IMDH2_HUMAN_1_514_0/mol_21720.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21720.sdf |
IMDH2_HUMAN_1_514_0 | C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1O)CCC(=O)O | 1 | 9 | -7.91766 | -7.471321 | 0.733077 | 0.63389 | 0.498936 | 0.070309 | 6.006444 | 5.563451 | 0.346516 | 3.807427 | 2.793006 | 0.529747 | 0.071001 | 0.709665 | true | IMDH2_HUMAN_1_514_0/mol_21721.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21721.sdf |
IMDH2_HUMAN_1_514_0 | C/C(=C\Cc1c(O)c2c(c(C)c1C#N)COC2=O)CCC(=O)O | 0 | 9 | -8.79645 | -8.452618 | 0.434127 | 0.76029 | 0.447999 | 0.152845 | 5.798608 | 5.502425 | 0.331121 | 4.408626 | 2.493308 | 0.936911 | 0.324372 | 0.147079 | true | IMDH2_HUMAN_1_514_0/mol_21722.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21722.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c([N+](=O)[O-])c(N)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -7.48429 | -7.309906 | 0.80408 | 0.577064 | 0.323756 | 0.115502 | 5.757101 | 5.395532 | 0.459703 | 3.322216 | 1.760326 | 0.698644 | 0.266921 | 0.521992 | true | IMDH2_HUMAN_1_514_0/mol_21723.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21723.sdf |
IMDH2_HUMAN_1_514_0 | C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1N)CCC(=O)O | 1 | 9 | -5.64579 | -7.078503 | 0.814292 | 0.637881 | 0.490727 | 0.08928 | 5.613382 | 5.900466 | 0.241255 | 3.580672 | 2.892339 | 0.529746 | 0.295391 | 0.483773 | true | IMDH2_HUMAN_1_514_0/mol_21724.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21724.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(Br)c(N)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -5.57277 | -6.76311 | 0.75908 | 0.66598 | 0.36161 | 0.123104 | 4.741957 | 5.284234 | 0.339379 | 3.158047 | 1.897905 | 0.583319 | 0.785748 | 0.985189 | true | IMDH2_HUMAN_1_514_0/mol_21725.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21725.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(C#N)c(N)c1C/C=C(\C)CCC(=O)O | 0 | 9 | -7.83616 | -6.810152 | 0.77868 | 0.523976 | 0.331245 | 0.088922 | 5.763895 | 5.389057 | 0.349026 | 3.02014 | 1.805044 | 0.57963 | 0.519001 | 0.648958 | true | IMDH2_HUMAN_1_514_0/mol_21726.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21726.sdf |
IMDH2_HUMAN_1_514_0 | CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 1 | 9 | -9.04305 | -7.651284 | 0.975705 | 0.507503 | 0.320324 | 0.106559 | 5.282175 | 5.101175 | 0.346269 | 2.680719 | 1.65467 | 0.639907 | 0.448352 | 0.36487 | true | IMDH2_HUMAN_1_514_0/mol_21727.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21727.sdf |
IMDH2_HUMAN_1_514_0 | C/C(=C\Cc1c(C)c(C)c(C)c(Cl)c1O)CCC(=O)O | 1 | 9 | -7.05843 | -7.167101 | 0.570001 | 0.587101 | 0.371823 | 0.124318 | 5.565784 | 5.34581 | 0.310409 | 3.267679 | 2.018702 | 0.780913 | 0.302722 | 0.391647 | true | IMDH2_HUMAN_1_514_0/mol_21728.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21728.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(C)c(O)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.27485 | -7.221101 | 0.804062 | 0.463061 | 0.363978 | 0.065606 | 4.956876 | 4.958363 | 0.247087 | 2.295336 | 1.80248 | 0.328603 | 1.18756 | 0.592474 | true | IMDH2_HUMAN_1_514_0/mol_21729.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21729.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C)c(C)c(C=O)c(O)c1C/C=C(\C)CCC(=O)O | 1 | 9 | -8.84858 | -7.629104 | 0.675012 | 0.581464 | 0.382899 | 0.114858 | 5.181522 | 4.912488 | 0.240318 | 3.012866 | 1.90171 | 0.650254 | 0.19493 | 0.531109 | true | IMDH2_HUMAN_1_514_0/mol_21730.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21730.sdf |
IMDH2_HUMAN_1_514_0 | COc1cc(C/C=C(\C)CCC(=O)O)c(OC)c(C)c1C | 0 | 9 | -7.70668 | -7.033146 | 0.775912 | 0.527084 | 0.393113 | 0.085759 | 5.028311 | 4.879035 | 0.238782 | 2.650344 | 1.931095 | 0.489709 | 0.12866 | 0.374227 | true | IMDH2_HUMAN_1_514_0/mol_21731.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21731.sdf |
IMDH2_HUMAN_1_514_0 | COc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C | 1 | 9 | -7.38882 | -6.783581 | 0.543015 | 0.638114 | 0.326128 | 0.117996 | 5.269267 | 5.008714 | 0.318811 | 3.362394 | 1.643941 | 0.647261 | 0.032593 | 0.658767 | true | IMDH2_HUMAN_1_514_0/mol_21732.sdf | bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21732.sdf |
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