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
CHEMBL20		IC50	=	69.0	nM	222.25	CC(=O)Nc1nnc(S(N)(=O)=O)s1	Homo sapiens	CHEMBL4620216	single protein format
CHEMBL367035		IC50	=	780.0	nM	202.19	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	Homo sapiens	CHEMBL827937	single protein format
CHEMBL4171921		Ki	=	2.9	nM	306.29	CCCCC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4163634		Ki	=	4.0	nM	294.23	COCC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4159208		Ki	=	5.1	nM	340.31	NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4161665		Ki	=	5.4	nM	326.28	NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4176433		Ki	=	5.4	nM	280.21	NS(=O)(=O)c1ccc([Se]CCO)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4175369		Ki	=	5.8	nM	274.2	C#CC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL1683474		Ki	=	5.9	nM	408.53	Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C	Homo sapiens	CHEMBL1686237	single protein format
CHEMBL574782		Ki	=	6.7	nM	290.34	NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL582965		Ki	=	6.8	nM	291.33	NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL4164747		Ki	=	6.9	nM	276.22	C=CC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL574246		Ki	=	6.9	nM	314.36	NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL574021		Ki	=	7.1	nM	369.24	NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL4165154		Ki	=	7.1	nM	278.24	CC(C)[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL4161324		Ki	=	7.1	nM	288.23	CC#CC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL573127		Ki	=	7.2	nM	296.37	NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL4161289		Ki	=	7.3	nM	470.29	NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL4149853	single protein format
CHEMBL574245		Ki	=	7.3	nM	291.33	NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1	Homo sapiens	CHEMBL1046599	single protein format
CHEMBL4173057		Ki	=	7.3	nM	250.18	C[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149853	single protein format