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P14060 | 3BHS1_HUMAN | 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (HSD3B1)

3D structures mapped by conservation among orthologs



[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL25516 OBDepict O HN CH 3 CH 3 H HN O CH 3 H 3 C CH 3 CH 3 CH 3 H 3 C Ki = 7.8 nM 504.76 CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc(C(C)(C)C)c1 Homo sapiens CHEMBL615302 single protein format
CHEMBL24033 OBDepict O N H CH 3 CH 3 H N H O CH 3 CH 3 CH 3 IC50 = 8.3 nM 400.61 CC(C)(C)CCNC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C Homo sapiens CHEMBL615301 single protein format
CHEMBL280155 OBDepict O HN CH 3 CH 3 H N H O Ki = 10.0 nM 392.54 C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)Nc1ccccc1 Homo sapiens CHEMBL615302 single protein format
CHEMBL297524 OBDepict CH 3 O O H CH 3 N H CH 3 O Ki = 12.0 nM 331.46 COC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C Homo sapiens CHEMBL615302 single protein format
CHEMBL25183 OBDepict O CH 3 NH H 3 C H 3 C H N H O F F F F F F Ki = 19.0 nM 542.56 CC1=C2NCC3C4CC[C@H](C(=O)Nc5cc(C(F)(F)F)ccc5C(F)(F)F)[C@@]4(C)CCC3[C@@]2(C)CCC1=O Homo sapiens CHEMBL615302 single protein format
CHEMBL24729 OBDepict O N H CH 3 CH 3 H N H O H 3 C CH 3 H 3 C CH 3 H 3 C IC50 = 150.0 nM 428.66 CC(C)(C)CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C Homo sapiens CHEMBL615301 single protein format
CHEMBL24088 OBDepict O NH H 3 C H 3 C H N H O Ki = 150.0 nM 482.67 C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 Homo sapiens CHEMBL615302 single protein format
CHEMBL283123 OBDepict Cl N O H CH 3 HN CH 3 H 3 C O Ki = 160.0 nM 509.13 CC1=C2NCC3C4CC[C@H](C(=O)N(c5ccc(Cl)cc5)C5CCCC5)[C@@]4(C)CCC3[C@@]2(C)CCC1=O Homo sapiens CHEMBL615302 single protein format
CHEMBL3085538 OBDepict O N H CH 3 H H H CH 3 H O O H H H H Ki = 180.0 nM 451.65 C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 Homo sapiens CHEMBL615302 single protein format
CHEMBL24291 OBDepict O HN CH 3 CH 3 H N O O Ki = 190.0 nM 386.54 C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)N1CCOCC1 Homo sapiens CHEMBL615302 single protein format
CHEMBL282037 OBDepict O Cl NH H 3 C H 3 C H N H O F F F F F F Ki = 190.0 nM 562.98 C[C@]12CCC3C(CNC4=C(Cl)C(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F Homo sapiens CHEMBL615302 single protein format
CHEMBL283430 OBDepict Cl N O H CH 3 N H CH 3 Cl O Ki = 490.0 nM 529.55 C[C@]12CCC3C(CNC4=C(Cl)C(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1 Homo sapiens CHEMBL615302 single protein format
CHEMBL412425 OBDepict O HN CH 3 CH 3 H NH O Cl Cl Ki = 510.0 nM 551.56 C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 Homo sapiens CHEMBL615302 single protein format