BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 50631140 C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)=O InChI=1S/C19H27NO3/c1-18-8-6-14-12(13(18)3-4-15(18)17(22)23)10-20-16-9-11(21)5-7-19(14,16)2/h12-15H,3-10H2,1-2H3,(H,22,23)/t12-,13-,14-,15+,18-,19+/m0/s1 BQYPAAVVWSUWRV-AQPSJQEXSA-N 50340465 (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid::CHEMBL1762022 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >200000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340465 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340465&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932367 131343401 CHEMBL1762022 ZINC71329301 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631141 C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(cc1)N1CCOCC1 InChI=1S/C29H39N3O3/c1-28-12-10-24-22(18-30-26-17-21(33)9-11-29(24,26)2)23(28)7-8-25(28)27(34)31-19-3-5-20(6-4-19)32-13-15-35-16-14-32/h3-6,22-25H,7-18H2,1-2H3,(H,31,34)/t22-,23-,24-,25+,28-,29+/m0/s1 ZCPHEEUABRESGB-DGFSMTLRSA-N 50340466 (8S,9R,10S,13R,14R,17R)-17-(3-(4-cyclohexylphenyl)prop-1-en-2-yl)-8,9,10,13,14-pentamethyl-3-methylene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene::CHEMBL1762023 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >100000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340466 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340466&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932368 131343402 CHEMBL1762023 ZINC71297008 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631142 CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19-,20-,21-,23+,28-,29+/m0/s1 YLEYNYVSMAYSRV-VLPUBXFQSA-N 50340467 (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-tert-butyl-5-(trifluoromethyl)phenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762024 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 27000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340467 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340467&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932369 131343403 CHEMBL1762024 ZINC03916111 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631143 C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1C(=O)c1ccccc1 InChI=1S/C32H36N2O3/c1-31-17-15-25-23(19-33-28-18-21(35)14-16-32(25,28)2)24(31)12-13-26(31)30(37)34-27-11-7-6-10-22(27)29(36)20-8-4-3-5-9-20/h3-11,23-26H,12-19H2,1-2H3,(H,34,37)/t23-,24-,25-,26+,31-,32+/m0/s1 LWJPMTNCDVCVLK-VAFCPCTKSA-N 50340468 (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762025 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 27000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340468 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340468&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932370 131343404 CHEMBL1762025 ZINC71329579 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631144 CC(C)(C)c1ccc(c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1)C(C)(C)C InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1 DYYQMQOAWMOCOK-XFANITDESA-N 50340469 (1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-di-tert-butylphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762026 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 23000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340469 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340469&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932371 131343405 CHEMBL1762026 ZINC36189041 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631145 C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C1=N[C@@H]([C@H](O1)c1ccccc1)c1ccccc1 InChI=1S/C33H38N2O2/c1-32-18-16-26-24(20-34-28-19-23(36)15-17-33(26,28)2)25(32)13-14-27(32)31-35-29(21-9-5-3-6-10-21)30(37-31)22-11-7-4-8-12-22/h3-12,24-27,29-30H,13-20H2,1-2H3/t24-,25-,26-,27+,29+,30+,32-,33+/m0/s1 CCLYJYJMKZNPGT-JXAWRAAJSA-N 50340470 (1S,3aS,3bS,9aR,9bS,11aS)-1-((4R,5R)-4,5-diphenyl-4,5-dihydrooxazol-2-yl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one::CHEMBL1762027 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 9000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340470 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340470&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932372 131343406 CHEMBL1762027 ZINC71329159 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631146 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H43NO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-27-24-15-19(28)11-13-26(24,5)23(20)12-14-25(21,22)4/h17-18,20-23H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-/m1/s1 DSRMQNUFKTXOGT-OUDRHHMFSA-N 50340471 (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-((S)-6-methylheptan-2-yl)-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one::CHEMBL1762028 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 500 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340471 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340471&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 53777140 131343407 CHEMBL1762028 ZINC03928123 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631147 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)N=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h17-19,21-23,25H,7-16H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1 NMAQZMWISGEZRY-DQGOXJFYSA-N 50340472 (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-((R)-6-methylheptan-2-yl)-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one::CHEMBL1762029 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 8000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340472 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340472&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 54118554 131343408 CHEMBL1762029 ZINC03928120 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631148 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h8,10,15-18H,6-7,9,11-13H2,1-5H3,(H,25,27)/t15-,16-,17-,18+,22-,23+/m0/s1 PPYFMDFKTBZAGU-IKRAPHRESA-N 50340473 (1S,3aS,3bS,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762030 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 140000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340473 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340473&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 54202056 131343409 CHEMBL1762030 ZINC13737946 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631149 CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h15-19H,6-14H2,1-5H3/t15?,16-,17-,18-,19+,23-,24+/m0/s1 ZTHAQUDQAORYRJ-UEEAUCFFSA-N 50340474 (1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762031 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >400000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340474 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340474&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932373 131343410 CHEMBL1762031 ZINC13737941 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631150 CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)20-9-8-18-17-15-25(5)21-14-16(27)10-12-24(21,4)19(17)11-13-23(18,20)3/h14,17-20H,6-13,15H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1 WGXIPTXZHSOQQB-VPOPLMJOSA-N 50340475 (1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762032 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >400000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340475 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340475&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 10452763 131343411 CHEMBL1762032 ZINC03932209 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631151 CCC1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)N(CC)CC)[C@@H]3CN=C12 InChI=1S/C25H40N2O2/c1-6-16-21(28)12-14-25(5)19-11-13-24(4)18(17(19)15-26-22(16)25)9-10-20(24)23(29)27(7-2)8-3/h16-20H,6-15H2,1-5H3/t16?,17-,18-,19-,20+,24-,25+/m0/s1 QQQFEBCXAWYYGC-HNFWUOHQSA-N 50340476 (1S,3aS,3bS,9aR,9bS,11aS)-N,N,6-triethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide]::CHEMBL1762033 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >260000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340476 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340476&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932374 131343412 CHEMBL1762033 ZINC36188955 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631152 CCCCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 InChI=1S/C29H48N2O2/c1-6-9-10-11-18-31-20-22-23-12-13-25(27(33)30(7-2)8-3)28(23,4)17-15-24(22)29(5)16-14-21(32)19-26(29)31/h19,22-25H,6-18,20H2,1-5H3/t22-,23-,24-,25+,28-,29+/m0/s1 HUYMZYOBXNGSJR-DGFSMTLRSA-N 50340477 (1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-5-hexyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762034 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 156000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340477 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340477&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 10321847 131343413 CHEMBL1762034 ZINC13737934 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631153 CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 InChI=1S/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1 OCZSFVBWWMYLHE-XOZDTIMBSA-N 50340478 (1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762035 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >50000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340478 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340478&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 10251245 131343414 CHEMBL1762035 ZINC13737931 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631154 CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 InChI=1S/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1 GCNIAMGXSPUREJ-WCGMZUJWSA-N 50340479 (1S,3aS,3bS,9aR,9bS,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide::CHEMBL1762036 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >50000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340479 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340479&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 10410339 131343415 CHEMBL1762036 ZINC13737933 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631155 CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN4CCCCC5=C4[C@](C)(CCC5=O)[C@H]3CC[C@]12C InChI=1S/C27H42N2O2/c1-5-28(6-2)25(31)22-11-10-20-19-17-29-16-8-7-9-18-23(30)13-15-27(4,24(18)29)21(19)12-14-26(20,22)3/h19-22H,5-17H2,1-4H3/t19-,20-,21-,22+,26-,27+/m0/s1 CKPFIIRGMTXXKE-UEQBCOQUSA-N 50340480 (9aS,9bS,12S,12aS,14aS,14bR)-N,N-diethyl-12a,14b-dimethyl-3-oxo-1,2,3,4,5,6,7,9,9a,9b,10,11,12,12a,13,14,14a,14b-octadecahydroazepino[3,2,1-de]cyclopenta[i]phenanthridine-12-carboxamide::CHEMBL1762037 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 43000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340480 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340480&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 54584330 131343416 CHEMBL1762037 ZINC71330618 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631156 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 DBEPLOCGEIEOCV-WSBQPABSSA-N 50334788 (17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-androst-1-en-3-one::(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide::(4aR,4bS,6aS,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(4aR,6aS,11aR)-4a,6a-Dimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(4aR,6aS,7S,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::(R)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::4a,6a,9a-Trimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid (Finasteride)::4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide::4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide(Finasteride)::CHEMBL710::FINASTERIDE::MK-906::Propecia::Proscar::US9061023, Finasteride 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 312000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50334788 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50334788&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search FIT 57363 125084890 5062 CHEMBL710 DB01216 6818 ZINC03782599 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631157 C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 JWJOTENAMICLJG-QWBYCMEYSA-N 50340481 Avodart::CHEMBL1200969::DUTASTERIDE::GG-745::GI-198745 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >150000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340481 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340481&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 6918296 131343417 521033 CHEMBL1200969 DB01126 ZINC03932831 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631158 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h13-18H,6-12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1 DEAVUWHJOWDMKM-RBEKHYMNSA-N 50340482 (1S,3aS,3bS,8bS,8cS,10aS)-N-tert-butyl-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,7,7a,8,8a,8b,8c,9,10,10a-hexadecahydrocyclopenta[i]cyclopropa[a]phenanthridine-1-carboxamide::CHEMBL1762038 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis >200000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340482 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340482&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932375 131343418 CHEMBL1762038 ZINC36188983 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6 50631159 CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C24H36N2O2/c1-5-26(6-2)22(28)18-8-7-16-15-13-25-21-12-20(27)14-11-19(14)24(21,4)17(15)9-10-23(16,18)3/h14-19H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19?,23-,24-/m0/s1 PYCNDIMERPEFAF-OTZKQSIMSA-N 50340483 (1S,3aS,3bS,8bS,8cS,10aS)-N,N-diethyl-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,7,7a,8,8a,8b,8c,9,10,10a-hexadecahydrocyclopenta[i]cyclopropa[a]phenanthridine-1-carboxamide::CHEMBL1762039 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase Mycobacterium tuberculosis 540000 ChEMBL 10.1016/j.bmcl.2011.03.004 10.7270/Q2Z31ZXD 21439822 Thomas, ST; Yang, X; Sampson, NS Stony Brook University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340483 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004728&target=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340483&enzyme=3+beta-hydroxysteroid+dehydrogenase%2FDelta+5--%3E4-isomerase&column=ki&startPg=0&Increment=50&submit=Search 91932376 131343419 CHEMBL1762039 ZINC71316033 1 MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase 3BHS_MYCTU P9WQP7 L0T7C3 O53454 Q7D8U6