3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_1 ]

 PyMOL session

[ Domain: "Cytochromes" // Cytochrom_B562_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
CHEMBL344180		IC50	=	0.25	nM	555.78	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCC3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL343934		IC50	=	0.42	nM	583.84	CC1(C)CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL143515		IC50	=	0.44	nM	541.76	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL342705		IC50	=	0.47	nM	569.81	CC1CCCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL787		IC50	=	0.5	nM	586.2	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	Homo sapiens	CHEMBL663213	single protein format
CHEMBL341603		IC50	=	0.56	nM	569.81	CC1(C)Cc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL139757		IC50	=	0.61	nM	559.8	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CSC3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL86063		IC50	=	0.72	nM	598.62	O=C(O)CC1(CS[C@H](CCc2ccccc2CO)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL314237		IC50	=	0.76	nM	593.76	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL141640		IC50	=	1.1	nM	569.81	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCCC3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL314340		IC50	=	1.16	nM	592.23	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(Cl)cc3n2)c1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL86302		IC50	=	1.63	nM	568.59	O=C(O)CC1(CS[C@H](CCc2ccccc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL141405		IC50	=	1.7	nM	555.78	CC1CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL603		IC50	=	1.731	nM	575.69	COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12	Homo sapiens	CHEMBL1909164	cell membrane format
CHEMBL84707		IC50	=	1.91	nM	592.23	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3scc(Cl)c3n2)c1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL140381		IC50	=	2.0	nM	569.81	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)C(C)(C)CC3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL87696		IC50	=	2.16	nM	586.58	O=C(O)CC1(CS[C@H](CCc2ccc(F)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1	Homo sapiens	CHEMBL710519	cell-based format
CHEMBL140058		IC50	=	2.9	nM	559.8	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCS3)c1	Homo sapiens	CHEMBL710518	cell-based format
CHEMBL89340		IC50	=	3.1	nM	537.08	CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]	Homo sapiens	CHEMBL663213	single protein format
CHEMBL89768		IC50	=	3.1	nM	537.08	CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]	Homo sapiens	CHEMBL663210	tissue-based format