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
CHEMBL4225808		IC50	=	110.0	nM	559.5	CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)c(C(=O)c3ccccc3Cl)s2)cc1	Homo sapiens	CHEMBL4222298	cell-based format
CHEMBL4163193		IC50	=	600.0	nM	566.58	CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1	Homo sapiens	CHEMBL4151927	single protein format
CHEMBL497207		Ki	=	12.0	nM	402.66	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Homo sapiens	CHEMBL3227239	cell-based format
CHEMBL497834		Ki	=	12.0	nM	402.66	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Homo sapiens	CHEMBL3227239	cell-based format
CHEMBL1278177		Ki	=	12.0	nM	400.65	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Homo sapiens	CHEMBL3227239	cell-based format
CHEMBL62136		Ki	=	132.0	nM	481.34	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Homo sapiens	CHEMBL3227239	cell-based format
CHEMBL3094388		Ki	=	172.0	nM	477.41	CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1	Homo sapiens	CHEMBL3227239	cell-based format
CHEMBL3218916		Ki	=	220.0	nM	405.34	O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1	Homo sapiens	CHEMBL3227239	cell-based format