3D structures mapped by conservation among orthologs

[ Domain: "Metalloproteases ("zincins") catalytic domain" // Peptidase_M10 ]

 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
CHEMBL3932562		IC50	=	0.3	nM	549.61	CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3889936		IC50	=	0.35	nM	548.62	CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL440498		IC50	=	0.54	nM	425.89	O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1	Homo sapiens	CHEMBL3389268	single protein format
CHEMBL3971135		IC50	=	2.4	nM	534.59	CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)O	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3958969		IC50	=	2.6	nM	543.6	O=C(NCc1cccc(OCCCS(=O)(=O)N2CCCCC2C(=O)NO)c1)c1nc2ccccc2c(=O)[nH]1	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3417750		IC50	=	3.0	nM	496.53	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3417745		IC50	=	4.0	nM	514.52	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3955430		IC50	=	6.2	nM	488.51	O=C(NCc1cccc(N2CCN(C(=O)Cc3n[nH]c(=O)[nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3417748		IC50	=	7.0	nM	444.55	Cc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL5199189		IC50	=	7.8	nM	458.5	COc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1	Homo sapiens	CHEMBL5119043	single protein format
CHEMBL3417766		IC50	=	9.0	nM	502.59	COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(C(C)=O)CC4)C3)cc2)cc1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3927817		IC50	<	10.0	nM	487.52	O=C(NCc1cccc(N2CCN(C(=O)Cc3cc(=O)[nH][nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3907881		IC50	<	10.0	nM	503.52	O=C1NC(=O)C(CC(=O)N2CCN(c3cccc(CNC(=O)c4nc5ccccc5c(=O)[nH]4)c3)CC2)N1	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3917494		IC50	<	10.0	nM	563.64	CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C(N)=O	Homo sapiens	CHEMBL3868404	single protein format
CHEMBL3417770		IC50	=	12.0	nM	487.58	CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3417742		IC50	=	12.0	nM	460.55	COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL4585243		IC50	=	13.0	nM	505.57	O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1	Homo sapiens	CHEMBL5213665	single protein format
CHEMBL3417752		IC50	=	13.0	nM	527.64	O=C(c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1)N1CCCC1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3417755		IC50	=	14.0	nM	460.55	COc1cccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1	Homo sapiens	CHEMBL3419052	single protein format
CHEMBL3417765		IC50	=	16.0	nM	556.6	COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(CCC(F)(F)F)CC4)C3)cc2)cc1	Homo sapiens	CHEMBL3419052	single protein format