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
CHEMBL421882		IC50	=	0.007	nM	412.31	CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	Homo sapiens	CHEMBL2339487	single protein format
CHEMBL330028		IC50	=	0.038	nM	333.41	CC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O	Homo sapiens	CHEMBL2339487	single protein format
CHEMBL1801056		IC50	=	0.2	nM	444.51	C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1	Homo sapiens	CHEMBL1806085	single protein format
CHEMBL400083		IC50	=	0.3	nM	489.64	CNCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1	Homo sapiens	CHEMBL944034	single protein format
CHEMBL473539		IC50	=	0.3	nM	422.53	CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO	Homo sapiens	CHEMBL5118946	single protein format
CHEMBL251918		IC50	=	0.4	nM	475.61	Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN)c1	Homo sapiens	CHEMBL944034	single protein format
CHEMBL154044		IC50	=	0.5	nM	467.61	CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL715160	single protein format
CHEMBL279078		IC50	=	0.6	nM	417.55	CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO	Homo sapiens	CHEMBL714859	single protein format
CHEMBL140970		IC50	=	0.7	nM	374.48	COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715159	single protein format
CHEMBL296911		IC50	=	0.7	nM	466.63	COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1	Homo sapiens	CHEMBL710572	single protein format
CHEMBL342172		IC50	=	0.7	nM	404.51	COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715159	single protein format
CHEMBL4088630		IC50	=	0.7	nM	360.46	COc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1	Homo sapiens	CHEMBL4037093	assay format
CHEMBL104022		IC50	=	0.7	nM	466.63	COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1	Homo sapiens	CHEMBL709522	single protein format
CHEMBL141080		IC50	=	0.7	nM	360.46	COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715159	single protein format
CHEMBL320402		IC50	=	0.7	nM	466.63	COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1	Homo sapiens	CHEMBL710731	single protein format
CHEMBL288896		IC50	=	0.8	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	CHEMBL810210	single protein format
CHEMBL102438		IC50	=	0.9	nM	587.72	COc1ccc(CNC(=O)CN(C(CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	Homo sapiens	CHEMBL709522	single protein format
CHEMBL398641		IC50	=	1.0	nM	476.6	Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)c1	Homo sapiens	CHEMBL944034	single protein format
CHEMBL251917		IC50	=	1.0	nM	477.58	Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)n1	Homo sapiens	CHEMBL944034	single protein format
CHEMBL346442		IC50	<	1.0	nM	465.5	CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1	Homo sapiens	CHEMBL709523	single protein format