3D structures mapped by conservation among orthologs

[ Domain: "Nuclear receptor ligand-binding domain" // Hormone_recep_1 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL5433435		IC50	=	0.23	nM	397.54	C[C@@H]1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)[C@H](C)C1	Homo sapiens	CHEMBL5342302	cell-based format
CHEMBL4127127		IC50	=	0.37	nM	584.81	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(N)=O)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL5418139		IC50	=	0.4	nM	473.02	CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1	Homo sapiens	CHEMBL5342302	cell-based format
CHEMBL5424936		IC50	=	0.69	nM	452.61	Cc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1	Homo sapiens	CHEMBL5342302	cell-based format
CHEMBL4125757		IC50	=	0.69	nM	569.79	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL4128575		IC50	=	0.71	nM	597.8	CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL4128926		IC50	=	0.94	nM	583.78	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL3314023		IC50	=	1.0	nM	480.61	Cc1ccc(C(NC(=O)Cc2ccc(OCC(O)c3cccnc3C)cc2)c2ccccc2)c(C)c1	Homo sapiens	CHEMBL3369181	cell-based format
CHEMBL3314025		IC50	=	1.0	nM	509.43	Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3369181	cell-based format
CHEMBL3314026		IC50	=	1.0	nM	489.62	Cc1cnc(C(CCC(C)C)NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1	Homo sapiens	CHEMBL3369181	cell-based format
CHEMBL3314027		IC50	=	1.0	nM	530.67	Cc1ccc([C@@H](NC(=O)Cc2ccc3oc(C(c4ccncc4)N4CC(N)C4)cc3c2)c2ccccc2)c(C)c1	Homo sapiens	CHEMBL3369181	cell-based format
CHEMBL3314028		IC50	=	1.0	nM	497.6	Cc1ccc(C(NC(=O)Cc2ccc(N(CC(=O)O)Cc3c(C)noc3C)cc2)c2ccccc2)cc1	Homo sapiens	CHEMBL3369181	cell-based format
CHEMBL4578385		IC50	=	1.0	nM	428.25	O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1	Homo sapiens	CHEMBL4349912	single protein format
CHEMBL4439154		IC50	=	1.0	nM	457.89	O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O	Homo sapiens	CHEMBL4338899	assay format
CHEMBL5205088		IC50	=	1.0	nM	470.02	Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1	Homo sapiens	CHEMBL5127123	single protein format
CHEMBL4570491		IC50	=	1.1	nM	428.25	O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1	Homo sapiens	CHEMBL4349912	single protein format
CHEMBL3314002		IC50	=	1.1	nM	596.22	CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL5409745		IC50	=	1.17	nM	426.59	CN1CCN(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)CC1	Homo sapiens	CHEMBL5342302	cell-based format
CHEMBL4128042		IC50	=	1.2	nM	591.7	C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F	Homo sapiens	CHEMBL4121349	cell-based format
CHEMBL4126366		IC50	=	1.4	nM	587.81	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2c1CCCC2	Homo sapiens	CHEMBL4121349	cell-based format