3D structures mapped by conservation among orthologs

[ Domain: "Metalloproteases ("zincins") catalytic domain" // Peptidase_M13 ]

 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
CHEMBL3677673		IC50	=	0.03	nM	455.9	C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(=O)O)n[nH]1)C(=O)O	Homo sapiens	CHEMBL3706201	cell-based format
CHEMBL3677671		IC50	=	0.04	nM	428.87	C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O	Homo sapiens	CHEMBL3706201	cell-based format
CHEMBL198316		IC50	=	0.08	nM	438.55	O=C(N[C@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1	Homo sapiens	CHEMBL882907	single protein format
CHEMBL3695448		IC50	=	0.09	nM	442.91	CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1	Homo sapiens	CHEMBL3705384	cell-based format
CHEMBL3890914		IC50	=	0.11	nM	443.8	O=C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)CCP(=O)(O)O	Homo sapiens	CHEMBL3887399	cell-based format
CHEMBL3695453		IC50	=	0.2	nM	506.99	O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1	Homo sapiens	CHEMBL3705384	cell-based format
CHEMBL3695454		IC50	=	0.2	nM	430.9	CC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1)C(=O)O	Homo sapiens	CHEMBL3705384	cell-based format
CHEMBL3695449		IC50	=	0.3	nM	505.41	C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[nH]1)C(=O)OC(C)(C)C	Homo sapiens	CHEMBL3705384	cell-based format
CHEMBL1778534		IC50	=	0.3	nM	493.94	COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780284	single protein format
CHEMBL3677674		IC50	=	0.3	nM	455.89	C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O	Homo sapiens	CHEMBL3706201	cell-based format
CHEMBL1778532		IC50	=	0.3	nM	459.5	COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780284	single protein format
CHEMBL3703484		IC50	=	0.3	nM	417.89	C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O	Homo sapiens	CHEMBL4339144	cell-based format
CHEMBL1829584		IC50	=	0.36	nM	474.56	O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O	Homo sapiens	CHEMBL1833759	assay format
CHEMBL3676144		IC50	=	0.38	nM	419.86	COc1ccc(Cl)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1	Homo sapiens	CHEMBL4339144	cell-based format
CHEMBL1829585		IC50	=	0.51	nM	488.58	C[C@@H](CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL1833759	assay format
CHEMBL42583		IC50	=	0.6	nM	584.69	CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780284	single protein format
CHEMBL1778530		IC50	=	0.6	nM	443.5	CCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780284	single protein format
CHEMBL268473		IC50	=	0.6	nM	493.46	O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1	Homo sapiens	CHEMBL754363	single protein format
CHEMBL34541		IC50	=	0.69	nM	544.63	O=C(O)Cc1csc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](COc2ccccc2)C(=O)O)n1	Homo sapiens	CHEMBL752989	single protein format
CHEMBL276690		IC50	=	0.7	nM	493.46	O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1	Homo sapiens	CHEMBL754363	single protein format