3D structures mapped by conservation among orthologs

[ Domain: "Metalloproteases ("zincins") catalytic domain" // Peptidase_M2 ]

 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
CHEMBL443353		IC50	=	0.029	nM	367.54	C[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O	Homo sapiens	CHEMBL1004838	single protein format
CHEMBL198316		IC50	=	0.11	nM	438.55	O=C(N[C@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1	Homo sapiens	CHEMBL881232	single protein format
CHEMBL526298		IC50	=	0.18	nM	353.51	C[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O	Homo sapiens	CHEMBL1004838	single protein format
CHEMBL331378		IC50	=	0.4	nM	429.56	C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	Homo sapiens	CHEMBL648689	single protein format
CHEMBL295690		IC50	=	0.5	nM	495.67	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	Homo sapiens	CHEMBL645288	single protein format
CHEMBL347755		IC50	=	0.6	nM	392.48	O=C(O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O	Homo sapiens	CHEMBL883277	single protein format
CHEMBL4476621		IC50	=	0.7	nM	356.23	O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O	Homo sapiens	CHEMBL4383310	single protein format
CHEMBL579		IC50	=	0.8	nM	438.57	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	Homo sapiens	CHEMBL645288	single protein format
CHEMBL499612		IC50	=	0.9	nM	353.51	Cc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1	Homo sapiens	CHEMBL1004838	single protein format
CHEMBL1519		IC50	=	0.93	nM	430.55	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	Homo sapiens	CHEMBL648689	single protein format
CHEMBL289556		IC50	=	1.0	nM	408.55	O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	Homo sapiens	CHEMBL4269906	cell-based format
CHEMBL95564		IC50	=	1.0	nM	436.51	C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	Homo sapiens	CHEMBL2208710	single protein format
CHEMBL331575		IC50	=	1.0	nM	231.32	CC1CCCC(C(=O)O)N1C(=O)CCS	Homo sapiens	CHEMBL652025	tissue-based format
CHEMBL3039598		IC50	=	1.0	nM	563.67	CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C	Homo sapiens	CHEMBL648689	single protein format
CHEMBL577		IC50	=	1.2	nM	348.4	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	Homo sapiens	CHEMBL648529	single protein format
CHEMBL1237		IC50	=	1.2	nM	405.5	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	Homo sapiens	CHEMBL648529	single protein format
CHEMBL173849		IC50	=	1.4	nM	482.53	COc1ccc(CC(NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O)cc1OC	Homo sapiens	CHEMBL648346	protein format
CHEMBL172262		IC50	=	1.4	nM	412.44	O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccco1	Homo sapiens	CHEMBL648346	protein format
CHEMBL1581		IC50	=	1.5	nM	368.47	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	Homo sapiens	CHEMBL2445166	single protein format
CHEMBL101469		IC50	=	1.5	nM	461.56	CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O	Homo sapiens	CHEMBL644735	assay format