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
CHEMBL184313		IC50	=	0.1	nM	342.52	CCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21	Homo sapiens	CHEMBL874560	assay format
CHEMBL427898		IC50	=	0.2	nM	323.3	COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12	Homo sapiens	CHEMBL930493	cell-based format
CHEMBL256769		IC50	=	0.2	nM	419.31	COc1c(C(=O)OC(F)(F)F)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12	Homo sapiens	CHEMBL930493	cell-based format
CHEMBL189306		IC50	=	0.2	nM	440.71	CCCCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21	Homo sapiens	CHEMBL874560	assay format
CHEMBL2311179		IC50	=	0.2	nM	272.39	C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	Homo sapiens	CHEMBL874560	assay format
CHEMBL257151		IC50	=	0.3	nM	293.32	Cc1cc(=O)[nH]c2ccc3c(c12)COc1cccc(CO)c1-3	Homo sapiens	CHEMBL930493	cell-based format
CHEMBL2112312		IC50	=	0.3	nM	311.3	CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C	Homo sapiens	CHEMBL648082	cell-based format
CHEMBL1957612		IC50	=	0.47	nM	339.8	Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1	Homo sapiens	CHEMBL1960482	cell-based format
CHEMBL4060271		IC50	=	0.49	nM	264.76	Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl	Homo sapiens	CHEMBL4012500	cell-based format
CHEMBL4068946		IC50	=	0.52	nM	250.73	C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O	Homo sapiens	CHEMBL4012500	cell-based format
CHEMBL3326454		IC50	=	0.7	nM	305.76	CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12	Homo sapiens	CHEMBL3371986	cell-based format
CHEMBL4090028		IC50	=	0.72	nM	250.73	Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl	Homo sapiens	CHEMBL4012500	cell-based format
CHEMBL398431		IC50	=	0.8	nM	283.3	CCCN(CC1CC1)c1cc(C(F)(F)F)c(C#N)cn1	Homo sapiens	CHEMBL940963	cell-based format
CHEMBL186254		IC50	=	0.8	nM	412.66	CCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21	Homo sapiens	CHEMBL874560	assay format
CHEMBL258397		IC50	=	0.8	nM	307.31	COc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1	Homo sapiens	CHEMBL930493	cell-based format
CHEMBL1200436		IC50	=	0.808	nM	306.45	C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	Homo sapiens	CHEMBL5127806	single protein format
CHEMBL3402221		IC50	=	0.84	nM	236.32	C[C@H]1CCCN1c1ccc(C#N)c2ccccc12	Homo sapiens	CHEMBL3404787	single protein format
CHEMBL5192412		IC50	=	0.9	nM	375.31	C[C@@]1(c2ccc(O)cc2)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O	Homo sapiens	CHEMBL5140928	single protein format
CHEMBL415289		IC50	=	1.0	nM	283.25	CC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21	Homo sapiens	CHEMBL648082	cell-based format
CHEMBL268098		IC50	=	1.0	nM	269.22	O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3	Homo sapiens	CHEMBL648082	cell-based format