3D structures mapped by conservation among orthologs

[ Domain: "Caspase-like" // Peptidase_C14 ]

 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
CHEMBL101545		IC50	=	3.5	nM	486.52	CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL876967	single protein format
CHEMBL478081		IC50	=	8.0	nM	500.55	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O	Homo sapiens	CHEMBL960159	single protein format
CHEMBL430648		IC50	=	10.0	nM	502.48	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C	Homo sapiens	CHEMBL658657	single protein format
CHEMBL328412		IC50	=	10.0	nM	488.45	CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C	Homo sapiens	CHEMBL658656	single protein format
CHEMBL100643		IC50	=	15.0	nM	486.52	CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL876967	single protein format
CHEMBL23226		IC50	=	18.0	nM	382.39	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL658647	single protein format
CHEMBL90224		IC50	=	37.0	nM	413.47	CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	Homo sapiens	CHEMBL658646	single protein format
CHEMBL322631		IC50	=	37.0	nM	413.47	CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL876967	single protein format
CHEMBL180263		IC50	=	50.0	nM	368.36	CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL827037	single protein format
CHEMBL237310		IC50	=	61.0	nM	487.48	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF	Homo sapiens	CHEMBL899136	single protein format
CHEMBL438969		IC50	=	124.0	nM	357.37	O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	Homo sapiens	CHEMBL863729	single protein format
CHEMBL203709		IC50	=	137.0	nM	395.37	COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	Homo sapiens	CHEMBL863729	single protein format
CHEMBL523131		IC50	=	151.0	nM	450.55	N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21	Homo sapiens	CHEMBL960159	single protein format
CHEMBL516251		IC50	=	156.0	nM	404.45	N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21	Homo sapiens	CHEMBL960159	single protein format
CHEMBL490850		IC50	=	188.0	nM	480.57	COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1	Homo sapiens	CHEMBL960159	single protein format
CHEMBL476023		IC50	=	197.0	nM	434.48	COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1	Homo sapiens	CHEMBL960159	single protein format
CHEMBL202971		IC50	=	201.0	nM	290.23	O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	Homo sapiens	CHEMBL863729	single protein format
CHEMBL439872		IC50	=	216.0	nM	366.33	CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1	Homo sapiens	CHEMBL863729	single protein format
CHEMBL490851		IC50	=	230.0	nM	519.44	N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21	Homo sapiens	CHEMBL960159	single protein format
CHEMBL477047		IC50	=	241.0	nM	418.48	N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21	Homo sapiens	CHEMBL960159	single protein format