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 200677 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 LEZWWPYKPKIXLL-UHFFFAOYSA-N 31773 ECONAZOLE::Econazole nitrate::Gyno-pevaryl::Pevaryl::cid_68589 Steroid C26-monooxygenase Mycobacterium tuberculosis 1.17e+4 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31773 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31773&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search ECL 6B5V,3JUS,7S8C,3R9C 3198 85240399 DB01127 C08068 ZINC00643055 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200680 Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H VNFPBHJOKIVQEB-UHFFFAOYSA-N 31774 CHEMBL104::Canesten::Clotrimazole::Lotrimin::Mycelex::US9138393, Clotrimazole::cid_2812 Steroid C26-monooxygenase Mycobacterium tuberculosis 5.3e+3 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31774 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31774&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search CL6 6H1T,4XE3,7AXJ,7AXA,6UW2,3MDV,2XFH 2812 85240400 3764 CHEMBL104 DB00257 2330 C06922 ZINC03807804 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200683 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 BYBLEWFAAKGYCD-UHFFFAOYSA-N 31772 1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid::Brentan::CHEMBL91::Dactarin::Miconazole::US9138393, Miconazole Nitrate::US9144538, Miconazole Nitrate::cid_4189 Steroid C26-monooxygenase Mycobacterium tuberculosis 4.6e+3 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31772 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31772&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search X89 3OZU 4189 85240398 6923 CHEMBL91 DB01110 2449 C08070 ZINC00896740 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200686 CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 XMAYWYJOQHXEEK-OZXSUGGESA-N 8610 1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one::24F2-1,25(OH)D3::CHEMBL75::KTZ::Ketoconazole::Ketoconazole (k)::US9138393, Ketoconozole::US9144538, Ketoconozole Steroid C26-monooxygenase Mycobacterium tuberculosis 2.71e+4 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=8610 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=8610&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search KKK 5LI8,3OZW,3LD6,6AYB 456201 11109351 48339 CHEMBL75 2568 ZINC00643138 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200688 OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 RFHAOTPXVQNOHP-UHFFFAOYSA-N 25817 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol::CHEMBL106::Diflucan::Fluconazole::Fluconazole (f)::Fungata::Triflucan::US10221160, Fluconazole::US11247981, Example Fluconazole::US9138393, Fluconazole::US9144538, Fluconazole::US9221791, Fluconazole::US9556143, Fluconazole::cid_3365 Steroid C26-monooxygenase Mycobacterium tuberculosis 4.31e+4 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=25817 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=25817&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search TPF 4WMZ,2WV2,3L4D,4ZE3,6H1S,1EA1,4ZDZ,6MA7,3KHM,5ESJ,2WX2,5ESF,5ESE,5ESM,6AY4,2IJ7,2WUZ 3365 56413105 46081 CHEMBL106 DB00196 ZINC00004009 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200691 CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 VHVPQPYKVGDNFY-ZPGVKDDISA-N 50127138 2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one::CHEMBL22587::ITRACONAZOLE::Itrizole (TN)::Oriconazole::Sporanox (TN) Steroid C26-monooxygenase Mycobacterium tuberculosis 3.02e+4 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50127138 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50127138&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search 55283 104019074 6076 CHEMBL22587 DB01167 ZINC04097344 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200693 c1nc(c[nH]1)-c1ccccc1 InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11) XHLKOHSAWQPOFO-UHFFFAOYSA-N 24656 4-PIM::4-Phenylimidazole::4-phenyl-1H-imidazole::4-phenylimidazole, 4-PI::CHEMBL14145::US9138393, 4-Phenyl- imidazole::US9144538, 4-Phenylimidazole Steroid C26-monooxygenase Mycobacterium tuberculosis 2.16e+5 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=24656 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=24656&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search 231 5PHE 69590 56269607 CHEMBL14145 ZINC96308811 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200695 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-N 92505 4-Cholesten-3-one::Steroid scaffold, 14 Steroid C26-monooxygenase Mycobacterium tuberculosis 1.2e+3 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=92505 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=92505&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search K2B 2YOO,6T0F,7SMZ,3SN5,7SH5,2X5W 91477 160845002 16175 C00599 ZINC06569094 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 200697 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 HVYWMOMLDIMFJA-DPAQBDIFSA-N 20192 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol::cholesterol Steroid C26-monooxygenase Mycobacterium tuberculosis 1.1e+2 Curated from the literature by BindingDB 10.1074/jbc.M110.164293 10.7270/Q2251GR0 20889498 aid1799791 Driscoll, MD; McLean, KJ; Levy, C; Mast, N; Pikuleva, IA; Lafite, P; Rigby, SE; Leys, D; Munro, AW Manchester Interdisciplinary Biocentre http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=20192 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=20192&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search CLR 7A65,6RVD,7F61,7F6V,7F6I,7F6H,7F6G,7CFM,7WGT,7WGD,7URD,7FEE,7ET1,5OM1,5OM4,6VI4,7TBZ,5UPH,8HAF,5JQH,7KY5,7KY7,7KYA,6UD4,6UD8,5NLX,7DUR,7DUQ,7USX,7TAI,7Q1U,7VUY,7VUZ,6PT2,6PT0,7VR8,3NYA,3NY8,3NY9,7URC,7URA,7ZI0,7FDV,8H8J,8I2G,7LH2,8BI0,7TVZ,7PXH,4BQU,5OLV,5OLZ,5OLG,5OLH,5OLO,7EVM,7V62,7V6Y,7WYY,7WYX,7WYZ,7WYS,7BTS,6L48,6L47,7EHL,7WWB,7V6Z,7PP1,7E2Z,7E2X,7E2Y,6VUM,7MIY,8HDO,5NM4,5NM2,7XVF,7XVE,1N83,3N9Y,5X7D,6LW5,8HA0,6QEX,6QEE,6OBA,6BHU,6WQA,7V19,6IIU,6IIV,7ROQ,7UHG,7QTV,6D35,7VV3,7VV4,7R8E,7VV6,7LJD,7LJC,5WB2,7V74,7V75,7V73,8GHF,6O1V,7BU6,7BU7,7EKI,7FJE,7FJD,7SMM,7SMQ,7SMS,7SMT,5X93,7NEQ,7DW9,6XBJ,6XBK,6XBL,7XW5,7XW6,7USW,7LFT,7NA7,7CA3,6WGT,7TC0,7Y27,7LI7,7LIA,7VV5,6TPK,7NIW,4NTJ,4DKL,7DRT,5AVS,5AVT,5AVU,5AVV,5AVW,5AVX,7WC9,7WC8,7WC7,7WC6,7WC5,7WC4,5VRA,7XBW,6CO7,4XT1,7N6R,6VN7,8EF6,7D76,7D77,7YKD,8CT3,8CT2,8CTE,7WFR,7SL8,5JTB,6GT3,5WVR,6HIJ,7LGU,7LGW,7CFN,4XNV,4XNU,4XNX,6AWP,6AWQ,6AWN,6AWO,6WH4,6LQG,7T92,7T2G,7CUM,6T9O,6T9N,8EF5,8EFO,7E32,7RM5,4EIY,7KY8,8HK2,2ZXE,7F9Y,6M2R,5C1M,8GNE,7VAB,7VOD,7VOE,7VV0,5L7D,8CUB,8CU6,8CU7,5D6L,6PB0,6PB1,3KDP,7TJ9,7TJ8,8HDP,7VR7,8FYN,7SMR,6WIV,6LPJ,6LPK,6LPL,5AW3,5AW2,5AW1,5AW0,5AW7,5AW6,5AW5,5AW4,5AW9,5AW8,7M5Y,7DDF,7DDI,7DDK,7DDL,6V22,6N7H,6N7K,6N7G,7LKP,3WGV,3WGU,6IDF,7WE4,7WEL,8FHD,6W5R,6W5S,6W5V,6W5T,6W5U,5MZJ,6LFO,6M3Z,6M38,7VLA,7VL9,7VL8,8CRT,8CRQ,8CRR,6PEQ,7PXE,7PXG,7PX4,4NC3,5ZM7,5ZM5,7ARO,5AVR,7JV5,7JVQ,7JVP,4M48,6ZDR,6ZDV,6F34,5AVQ,5AVZ,6UY0,7M95,6MSM,6A94,6A93,6JZH,8F7S,8F7R,8F7Q,8F7W,7WFW,7VFX,7XER,7XEU,7XEM,6MG8,7OJH,7OJI,7OJ8,7ZYI,6NBF,6NBH,6NBI,7WQ3,7WQ4,6V9S,6M0Z,6M0F,7V3Z,6UCB,6JXI,8EFL,7UZQ,7UZE,7UZ3,8CSX,8CS9,7PYR,3D4S,3A3Y,6VXH,6VXI,6VXJ,7NA8,3JD8,6S7P,6LR4,8DPH,8DPI,8DPF,7N6Q,7DF8,6RZ9,6RZ6,6RZ7,7DFZ,7DFW,6TLQ,3K2S,6IBB,7F16,5LWE,5UVI,6V38,6V35,6V3F,5AVY,8FD7,7D8X,7VGZ,7VGY,5TVN,7FD2,8EIO,8EIG,8EIQ,5IUA,5IUB,5IU4,5IU7,5IU8,7CZ5,7V07,1ZHY,7V0S,7V0K,8SI8,8SI4,8SI5,8SI6,8SI7,8SI2,8SI3,8SIA,7SHF,4XE5,7CKZ,7CKY,7CKX,7CKW,7WLW,7CU3,4RES,6IYC,6S0Q,4HYT,6OMM,7X22,7X21,7X24,7X2C,7X2F,7X2D,6O3C,6WLW,3AM6,5SY1,7Y5T,7Y5Z,7Y5X,7EJX,6N4B,3GKI,7N4X,7N4V,7N4U,4PXZ,4BOE,6LFM,7M5X,7OCA,7OCE,7BVQ,7DDH,7E14,5TCX,8EPL,6JXH,6JXJ,6JXK,7SIL,7D92,7D93,7D91,7D94,7VDH,7VDM,7VDL,7RR9,7SV7,7SVD,8BHT,5XR8,5K2D,5K2B,5K2C,5K2A,5XRA,7W9W,6OS1,6OS2,7SK9,7SK8,7SK7,7SK5,7SK4,7SK3,6WBG,6WBF,6WBN,6WBM,1LRI,7W2Z,5I73,5I71,5I75,5I74,6GYH,7WZ0,4OR2,7YAE,5OQT,6PS3,6PS2,6PS1,6PS0,6PS7,6PS6,6PS5,6PS4,6WM2,6JMQ,2RH1,7RKM,7Y46,7TBW,7A69,7A6C,7A6F,7A6E,7TBY,7WLD,8DPG,6T4G,6T4I,6A15,7P00,7P02,7R8B,7R8A,7R8D,7WYU,7WYT,7WYW,7WYV,7MGW,7DTY,7XBX,6B73,7EKT,7EKP,7NIU,7NIV,5I6X,7FIN,7FIY,6PRZ,6AQF,8DU3,7SIM,5N2R,7RHR,7RHQ,3PDS,7SHE,5D5A,5D5B,7C9I,4XP1,4XP4,4XP5,4XP6,4XP9,4XPT,4XPA,4XPB,4XPF,4XPG,4XPH,7EUO,7MIX,7MFI,7Q6Z,5MZP,8CXO,6DS0,6NF4,6KUW,7WU5,7WU4,6S0L,6M47,7NF6,7NF8,4HQJ,7XTC,7XT9,7XT8,4RET,7Y45,4IB4,6DRX,6DRY,6DRZ 5997 49688267 16113 2718 C00187 ZINC03875383 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 51176262 CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30) ICFUCABJWQGTGU-UHFFFAOYSA-N 29342 ChemDiv C155-0123, 9 Steroid C26-monooxygenase Mycobacterium tuberculosis 1680 ChEMBL 10.1016/j.bmcl.2010.11.007 10.7270/Q2S18597 21109436 Ouellet, H; Kells, PM; Ortiz de Montellano, PR; Podust, LM University of California San Francisco http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=29342 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=29342&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search RT8 2XC3 16478638 81054771 ZINC06722241 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 51180000 C[C@H](CCCC(C)=C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,19,21-25,28H,1,6-8,10-17H2,2-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 RLFTZYOYELHUIM-DPAQBDIFSA-N 50485311 CHEMBL2048318::Cholesta-5,25-dienol Steroid C26-monooxygenase Mycobacterium tuberculosis 250 ChEMBL 10.1016/j.bmc.2012.05.003 10.7270/Q2WW7MKC 22647881 Johnston, JB; Singh, AA; Clary, AA; Chen, CK; Hayes, PY; Chow, S; De Voss, JJ; Ortiz de Montellano, PR University of California San Francisco http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50485311 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50485311&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search 20837765 433952576 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856 51180001 CC=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6,10,20,22-26,29H,7-9,11-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 UEIPNWLVPIGVLH-PXBBAZSNSA-N 50485312 CHEMBL2048319 Steroid C26-monooxygenase Mycobacterium tuberculosis 450 ChEMBL 10.1016/j.bmc.2012.05.003 10.7270/Q2WW7MKC 22647881 Johnston, JB; Singh, AA; Clary, AA; Chen, CK; Hayes, PY; Chow, S; De Voss, JJ; Ortiz de Montellano, PR University of California San Francisco http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50485312 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5176&target=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50485312&enzyme=Steroid+C26-monooxygenase&column=ki&startPg=0&Increment=50&submit=Search 70690406 433952577 1 MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH 2X5W,3IVY,3IW0,3IW1,3IW2,7QWN,7R1I,7R3U,7YXF,7ZGL,7ZIC,7ZLT,7ZLZ,7ZQR,7ZSU,7ZT0,7ZXD Steroid C26-monooxygenase CP125_MYCTO P9WPP0 L0TEH2 P63709 P71856