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
CHEMBL441676		IC50	=	0.1	nM	538.03	Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CC(=O)N2)cc(C)c1C	Homo sapiens	CHEMBL831490	cell-based format
CHEMBL261979		IC50	=	0.2	nM	592.83	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(=O)n(C)c2)c1	Homo sapiens	CHEMBL685985	single protein format
CHEMBL4159155		IC50	=	0.29	nM	543.52	COc1ccc(F)cc1C(N)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O	Homo sapiens	CHEMBL4146975	cell-based format
CHEMBL86912		IC50	=	0.3	nM	578.8	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(O)nc2)c1	Homo sapiens	CHEMBL685985	single protein format
CHEMBL112400		IC50	=	0.3	nM	578.8	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])cc2)c1	Homo sapiens	CHEMBL685986	single protein format
CHEMBL48192		IC50	=	0.3	nM	546.07	Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C	Homo sapiens	CHEMBL684407	single protein format
CHEMBL364167		IC50	=	0.3	nM	552.06	Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCC(=O)N2)cc(C)c1C	Homo sapiens	CHEMBL831490	cell-based format
CHEMBL169238		IC50	=	0.3	nM	588.8	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ocnc3c2)c1	Homo sapiens	CHEMBL685984	single protein format
CHEMBL324654		IC50	=	0.3	nM	592.83	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])c(C)c2)c1	Homo sapiens	CHEMBL685986	single protein format
CHEMBL362371		IC50	=	0.32	nM	524.05	Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C	Homo sapiens	CHEMBL831490	cell-based format
CHEMBL4165983		IC50	=	0.38	nM	529.95	COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3Cl)c2=O)c1F	Homo sapiens	CHEMBL4146975	cell-based format
CHEMBL263004		IC50	=	0.4	nM	588.8	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1	Homo sapiens	CHEMBL685984	single protein format
CHEMBL113574		IC50	=	0.4	nM	590.86	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)nc(C)c2)c1	Homo sapiens	CHEMBL685986	single protein format
CHEMBL166649		IC50	=	0.4	nM	588.8	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1	Homo sapiens	CHEMBL685984	single protein format
CHEMBL379198		IC50	=	0.4	nM	593.75	CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(=O)CC)cc3)c(CN(C)Cc3ccccc3)c2c1=O	Homo sapiens	CHEMBL871108	cell-based format
CHEMBL86758		IC50	=	0.4	nM	596.86	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCC2CCC(=O)N(C)C2)c1	Homo sapiens	CHEMBL685985	single protein format
CHEMBL339636		IC50	=	0.4	nM	483.57	Cc1cc(-c2c(O)nc3ccc(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C	Homo sapiens	CHEMBL684239	single protein format
CHEMBL325091		IC50	=	0.4	nM	592.83	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(CO)c2)c1	Homo sapiens	CHEMBL685986	single protein format
CHEMBL315326		IC50	=	0.4	nM	576.83	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@@H]5CC[C@H]4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1	Homo sapiens	CHEMBL685985	single protein format
CHEMBL168539		IC50	=	0.4	nM	587.81	Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1	Homo sapiens	CHEMBL685984	single protein format