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
CHEMBL467252		IC50	=	0.6	nM	470.55	C=CCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL2381343		IC50	=	0.951	nM	414.46	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO	Homo sapiens	CHEMBL2382935	single protein format
CHEMBL217457		IC50	=	1.8	nM	540.38	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1	Homo sapiens	CHEMBL909399	single protein format
CHEMBL523666		IC50	=	1.9	nM	456.52	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C2CO2)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL494220		IC50	=	2.4	nM	486.55	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC2CO2)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL3359194		IC50	=	3.3	nM	459.36	CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21	Homo sapiens	CHEMBL3377640	single protein format
CHEMBL1762363		IC50	=	3.8	nM	514.54	O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	Homo sapiens	CHEMBL1764810	single protein format
CHEMBL217777		IC50	=	4.0	nM	444.51	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1	Homo sapiens	CHEMBL909399	single protein format
CHEMBL466422		IC50	=	5.0	nM	506.55	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC(O)CF)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL3133258		IC50	=	5.4	nM	528.34	O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21	Homo sapiens	CHEMBL3134675	assay format
CHEMBL3359196		IC50	=	5.95	nM	477.35	COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF	Homo sapiens	CHEMBL3377640	single protein format
CHEMBL1762362		IC50	=	6.1	nM	500.51	O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21	Homo sapiens	CHEMBL1764810	single protein format
CHEMBL227036		IC50	=	6.6	nM	556.44	O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	Homo sapiens	CHEMBL890416	single protein format
CHEMBL494141		IC50	=	6.8	nM	398.46	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(C)F	Homo sapiens	CHEMBL1012731	single protein format
CHEMBL23226		IC50	=	7.0	nM	382.39	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL876968	single protein format
CHEMBL513663		IC50	=	7.2	nM	440.52	C=Cc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL2348860		IC50	=	7.47	nM	448.46	CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)ccc21	Homo sapiens	CHEMBL2352545	single protein format
CHEMBL492385		IC50	=	7.6	nM	476.53	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)CO)cc1	Homo sapiens	CHEMBL1006645	single protein format
CHEMBL248508		IC50	=	8.0	nM	538.61	CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O	Homo sapiens	CHEMBL903360	single protein format
CHEMBL521840		IC50	=	8.1	nM	380.47	CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21	Homo sapiens	CHEMBL1012731	single protein format