3D structures mapped by conservation among orthologs

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

 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
CHEMBL3643916		IC50	=	24.0	nM	500.58	Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643914		IC50	=	26.0	nM	498.61	Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643913		IC50	=	147.0	nM	435.5	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCOCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643910		IC50	=	181.0	nM	451.52	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)N1CCCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643908		IC50	=	181.0	nM	433.53	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643911		IC50	=	249.0	nM	483.59	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc3ccccc3c2)cc1)N1CCCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643909		IC50	=	298.0	nM	419.5	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643912		IC50	=	328.0	nM	502.42	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL3643915		IC50	=	469.0	nM	502.42	O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)N1CCCCC1	Homo sapiens	CHEMBL3706288	single protein format
CHEMBL148169		Ki	=	15.0	nM	433.51	Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL953078	single protein format