3D structures mapped by conservation among orthologs

[ Domain: "PGBD-like" // PG_binding_1 ]

 PyMOL session

[ 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
CHEMBL288896		IC50	=	0.23	nM	435.52	COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1	Homo sapiens	CHEMBL710481	single protein format
CHEMBL321180		IC50	=	0.3	nM	417.51	CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL111798		IC50	=	0.78	nM	441.57	C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C	Homo sapiens	CHEMBL710601	single protein format
CHEMBL40351		IC50	=	1.0	nM	432.52	COC(=O)c1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1	Homo sapiens	CHEMBL710481	single protein format
CHEMBL40237		IC50	=	1.0	nM	400.52	CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc(-c2ccccc2)c[nH]1	Homo sapiens	CHEMBL710481	single protein format
CHEMBL432397		IC50	=	1.1	nM	451.52	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12)[C@H](O)C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL324664		IC50	=	1.2	nM	425.53	C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1	Homo sapiens	CHEMBL710601	single protein format
CHEMBL325940		IC50	=	1.5	nM	496.6	CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL418292		IC50	=	1.6	nM	419.52	CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	Homo sapiens	CHEMBL710601	single protein format
CHEMBL65159		IC50	=	1.6	nM	482.58	CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO	Homo sapiens	CHEMBL710480	single protein format
CHEMBL296874		IC50	=	2.0	nM	374.49	CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1	Homo sapiens	CHEMBL710481	single protein format
CHEMBL432991		IC50	=	2.2	nM	475.59	C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12	Homo sapiens	CHEMBL710601	single protein format
CHEMBL111736		IC50	=	2.2	nM	480.61	CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL66134		IC50	=	2.5	nM	479.64	CSCCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	Homo sapiens	CHEMBL710480	single protein format
CHEMBL64013		IC50	=	2.8	nM	495.62	CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(C)cc2)C(=O)N1	Homo sapiens	CHEMBL710480	single protein format
CHEMBL45631		IC50	=	3.0	nM	405.5	CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	Homo sapiens	CHEMBL710480	single protein format
CHEMBL324874		IC50	=	3.1	nM	519.64	CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL41497		IC50	=	3.1	nM	426.56	CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1	Homo sapiens	CHEMBL710481	single protein format
CHEMBL325552		IC50	=	3.3	nM	466.58	CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO	Homo sapiens	CHEMBL710601	single protein format
CHEMBL111104		IC50	=	3.6	nM	436.55	C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1	Homo sapiens	CHEMBL710601	single protein format