3D structures mapped by conservation among orthologs

[ 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
CHEMBL331111		IC50	<	0.1	nM	322.37	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12	Homo sapiens	CHEMBL644555	cell-based format
CHEMBL4128926		IC50	=	0.17	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	CHEMBL4121467	single protein format
CHEMBL122819		IC50	=	0.21	nM	336.4	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL123172		IC50	=	0.22	nM	322.37	CCCCc1nc2[nH]cnc2c2nc(-c3cccc(OC)c3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL123465		IC50	=	0.23	nM	278.32	CCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL122512		IC50	=	0.25	nM	292.35	CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12	Homo sapiens	CHEMBL644555	cell-based format
CHEMBL333415		IC50	=	0.25	nM	310.34	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(F)cc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL122685		IC50	=	0.27	nM	306.37	CCCCc1nc2[nH]cnc2c2nc(-c3cccc(C)c3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL124788		IC50	=	0.29	nM	326.79	CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3Cl)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL122511		IC50	=	0.3	nM	306.37	CCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL333860		IC50	=	0.3	nM	350.43	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCCC)cc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL332742		IC50	=	0.33	nM	306.37	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C)cc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL121339		IC50	=	0.41	nM	326.79	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12	Homo sapiens	CHEMBL875928	cell-based format
CHEMBL330982		IC50	=	0.41	nM	312.34	c1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL330873		IC50	=	0.45	nM	264.29	CCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL123203		IC50	=	0.61	nM	320.4	CCCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL123705		IC50	=	0.61	nM	360.34	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12	Homo sapiens	CHEMBL644555	cell-based format
CHEMBL123462		IC50	=	0.67	nM	335.42	CCCCc1nc2[nH]cnc2c2nc(-c3ccc(N(C)C)cc3)nn12	Homo sapiens	CHEMBL644556	cell-based format
CHEMBL118923		IC50	=	0.7	nM	411.81	Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1	Homo sapiens	CHEMBL644504	cell-based format
CHEMBL125147		IC50	=	0.9	nM	370.42	COCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12	Homo sapiens	CHEMBL875928	cell-based format