3D structures mapped by conservation among orthologs

[ Domain: "4-bladed" // Hemopexin ]

 PyMOL session

[ 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
CHEMBL321180		IC50	=	0.26	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	CHEMBL710596	single protein format
CHEMBL279078		IC50	=	0.3	nM	417.55	CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO	Homo sapiens	CHEMBL715364	single protein format
CHEMBL141080		IC50	=	0.4	nM	360.46	COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715366	single protein format
CHEMBL4088630		IC50	=	0.4	nM	360.46	COc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1	Homo sapiens	CHEMBL4037092	assay format
CHEMBL139886		IC50	=	0.5	nM	437.38	Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO	Homo sapiens	CHEMBL715366	single protein format
CHEMBL140511		IC50	=	0.7	nM	423.35	CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO	Homo sapiens	CHEMBL715366	single protein format
CHEMBL140970		IC50	=	0.8	nM	374.48	COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715366	single protein format
CHEMBL144611		IC50	=	0.88	nM	502.61	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL715380	single protein format
CHEMBL207776		IC50	=	1.0	nM	384.48	C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL867736	single protein format
CHEMBL337594		IC50	=	1.0	nM	434.54	COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	Homo sapiens	CHEMBL715366	single protein format
CHEMBL344633		IC50	=	1.0	nM	427.57	CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO	Homo sapiens	CHEMBL715366	single protein format
CHEMBL342172		IC50	<	1.0	nM	404.51	COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715366	single protein format
CHEMBL4785595		IC50	=	1.1	nM	355.48	C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C	Homo sapiens	CHEMBL4732948	tissue-based format
CHEMBL432991		IC50	=	1.1	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	CHEMBL710596	single protein format
CHEMBL144843		IC50	=	1.1	nM	521.64	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL715380	single protein format
CHEMBL6572		IC50	=	1.2	nM	383.43	COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1	Homo sapiens	CHEMBL715383	single protein format
CHEMBL344759		IC50	=	1.2	nM	521.64	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL715380	single protein format
CHEMBL334909		IC50	=	1.2	nM	455.35	CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O	Homo sapiens	CHEMBL715366	single protein format
CHEMBL111798		IC50	=	1.2	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	CHEMBL710596	single protein format
CHEMBL342100		IC50	=	1.3	nM	538.63	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL715380	single protein format