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
CHEMBL180669		IC50	=	0.1	nM	590.73	CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O	Homo sapiens	CHEMBL829509	assay format
CHEMBL178116		IC50	=	0.3	nM	588.64	CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O	Homo sapiens	CHEMBL829509	assay format
CHEMBL456799		IC50	=	0.5	nM	549.53	O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21	Homo sapiens	CHEMBL1687572	single protein format
CHEMBL3233630		IC50	=	1.15	nM	355.42	O=C(Nc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O	Homo sapiens	CHEMBL3243714	single protein format
CHEMBL430648		IC50	=	1.2	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	CHEMBL658909	single protein format
CHEMBL595807		IC50	=	1.29	nM	465.58	O=C1C2=NCC3(CCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	Homo sapiens	CHEMBL1039826	assay format
CHEMBL100588		IC50	=	2.3	nM	493.51	CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL658634	single protein format
CHEMBL594384		IC50	=	2.32	nM	479.6	O=C1C2=NCC3(CCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	Homo sapiens	CHEMBL1039826	assay format
CHEMBL216819		IC50	=	2.4	nM	338.39	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C	Homo sapiens	CHEMBL909966	single protein format
CHEMBL606626		IC50	=	2.4	nM	454.55	CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc3N2C1	Homo sapiens	CHEMBL1039826	assay format
CHEMBL439753		IC50	=	2.5	nM	476.55	O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	Homo sapiens	CHEMBL658912	single protein format
CHEMBL3359197		IC50	=	2.6	nM	475.36	COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCO	Homo sapiens	CHEMBL3377638	single protein format
CHEMBL3359202		IC50	=	2.9	nM	398.46	CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21	Homo sapiens	CHEMBL3377638	single protein format
CHEMBL2086889		IC50	=	3.0	nM	313.32	CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2	Homo sapiens	CHEMBL2091155	single protein format
CHEMBL60671		IC50	=	3.1	nM	500.57	CC(C)(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21	Homo sapiens	CHEMBL658912	single protein format
CHEMBL3133146		IC50	=	3.1	nM	447.44	O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21	Homo sapiens	CHEMBL3134677	assay format
CHEMBL1762353		IC50	=	3.1	nM	539.59	O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	Homo sapiens	CHEMBL1764807	single protein format
CHEMBL1762350		IC50	=	3.3	nM	493.54	COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1	Homo sapiens	CHEMBL1764807	single protein format
CHEMBL603644		IC50	=	3.3	nM	403.5	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12	Homo sapiens	CHEMBL1039826	assay format
CHEMBL328412		IC50	=	3.5	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	CHEMBL658633	single protein format