3D structures mapped by conservation among orthologs

[ Domain: "ABCG5/ABCG8 transmembrane domain" // ABC2_membrane ]

 PyMOL session

[ Domain: "P-loop containing nucleoside triphosphate hydrolases" // ABC_tran ]

 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
CHEMBL4204794		IC50	=	1.5	nM	498.57	Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1	Homo sapiens	CHEMBL5216497	single protein format
CHEMBL4633247		IC50	=	4.62	nM	469.58	COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3	Homo sapiens	CHEMBL4629506	cell-based format
CHEMBL3110296		IC50	=	10.0	nM	547.41	COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4ccc(OCc5ccc(Br)cc5)cc4o3)c2c1	Homo sapiens	CHEMBL3111894	cell-based format
CHEMBL139702		IC50	=	18.75	nM	338.4	C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O	Homo sapiens	CHEMBL4629508	cell-based format
CHEMBL4172752		IC50	=	23.4	nM	390.37	COc1cccc(-c2nc(Nc3cccc(F)c3)c3cc([N+](=O)[O-])ccc3n2)c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL1164729		IC50	=	27.0	nM	316.38	Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O	Homo sapiens	CHEMBL5128686	cell membrane format
CHEMBL4168022		IC50	=	27.6	nM	426.35	O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(O)c3)c2c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4163310		IC50	=	27.8	nM	397.39	COc1cccc(-c2nc(Nc3ccc(C#N)cc3)c3cc([N+](=O)[O-])ccc3n2)c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4167856		IC50	=	30.2	nM	470.41	COc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)cc1OC	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4166754		IC50	=	33.0	nM	471.35	O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4160408		IC50	=	33.1	nM	372.38	COc1cccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4171017		IC50	=	37.0	nM	402.41	COc1ccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)cc1OC	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4594446		IC50	=	37.2	nM	358.2	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21	Homo sapiens	CHEMBL5385983	single protein format
CHEMBL4163063		IC50	=	37.4	nM	403.35	O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL1171837		IC50	=	40.0	nM	532.57	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	Homo sapiens	CHEMBL5128717	cell membrane format
CHEMBL3394488		IC50	=	40.6	nM	362.48	CCN(CC)CCCNc1cc(C)nc2c3cc4ccccc4nc3nn12	Homo sapiens	CHEMBL5216499	cell-based format
CHEMBL4164420		IC50	=	44.8	nM	428.35	O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(F)c3)c2c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4171213		IC50	=	44.8	nM	467.41	CC(=O)Nc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4174412		IC50	=	47.0	nM	373.37	COc1cccc(Nc2nc(-c3cccnc3)nc3ccc([N+](=O)[O-])cc23)c1	Homo sapiens	CHEMBL4151582	cell-based format
CHEMBL4160529		IC50	=	47.5	nM	466.34	COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br	Homo sapiens	CHEMBL4132958	cell-based format