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
CHEMBL2064547		IC50	=	0.02	nM	429.47	COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1	Homo sapiens	CHEMBL2066797	single protein format
CHEMBL2064549		IC50	=	0.04	nM	561.63	COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1	Homo sapiens	CHEMBL2066797	single protein format
CHEMBL11306		IC50	=	0.046	nM	349.43	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	Homo sapiens	CHEMBL1007241	single protein format
CHEMBL2425938		IC50	=	0.05	nM	596.66	CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL440498		IC50	=	0.097	nM	425.89	O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1	Homo sapiens	CHEMBL3388712	single protein format
CHEMBL439983		IC50	=	0.2	nM	471.6	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL711313	single protein format
CHEMBL2425950		IC50	=	0.2	nM	584.65	COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL2425943		IC50	=	0.2	nM	593.65	CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL2425941		IC50	=	0.3	nM	373.41	CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL227824		IC50	=	0.37	nM	413.43	CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL918800	single protein format
CHEMBL227484		IC50	=	0.39	nM	383.41	Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL918800	single protein format
CHEMBL4524116		IC50	=	0.4	nM	436.46	O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2	Homo sapiens	CHEMBL713850	single protein format
CHEMBL227501		IC50	=	0.4	nM	383.41	Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1	Homo sapiens	CHEMBL918800	single protein format
CHEMBL515980		IC50	=	0.4	nM	422.46	CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1	Homo sapiens	CHEMBL1010050	single protein format
CHEMBL1801399		IC50	=	0.4	nM	502.51	CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1	Homo sapiens	CHEMBL1806087	single protein format
CHEMBL1801044		IC50	=	0.4	nM	377.42	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1	Homo sapiens	CHEMBL1806087	single protein format
CHEMBL1801054		IC50	=	0.4	nM	477.48	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1	Homo sapiens	CHEMBL1806087	single protein format
CHEMBL2425936		IC50	=	0.4	nM	489.55	CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL2425947		IC50	=	0.4	nM	457.53	COc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1	Homo sapiens	CHEMBL2429273	single protein format
CHEMBL311266		IC50	=	0.5	nM	506.58	COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1	Homo sapiens	CHEMBL873369	single protein format