3D structures mapped by conservation among orthologs

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

 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
CHEMBL75094		IC50	=	0.3	nM	423.52	CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO	Homo sapiens	CHEMBL827103	single protein format
CHEMBL473539		IC50	=	0.33	nM	422.53	CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO	Homo sapiens	CHEMBL5118952	single protein format
CHEMBL1801422		IC50	=	0.73	nM	460.51	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C2CC2)CC1	Homo sapiens	CHEMBL1806090	single protein format
CHEMBL1092104		IC50	=	0.9	nM	482.31	O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Br)cc1	Homo sapiens	CHEMBL1103426	single protein format
CHEMBL1766900		IC50	=	1.2	nM	417.51	Cc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1	Homo sapiens	CHEMBL1768097	single protein format
CHEMBL1766899		IC50	=	1.3	nM	433.51	COc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1	Homo sapiens	CHEMBL1768097	single protein format
CHEMBL1801397		IC50	=	1.33	nM	498.48	C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1	Homo sapiens	CHEMBL1806090	single protein format
CHEMBL263750		IC50	=	1.5	nM	522.58	COc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1	Homo sapiens	CHEMBL828529	single protein format
CHEMBL1801048		IC50	=	1.71	nM	393.42	O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(O)cc3)cc2)CCOCC1	Homo sapiens	CHEMBL1806090	single protein format
CHEMBL279785		IC50	=	1.82	nM	331.41	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL822190	single protein format
CHEMBL20154		IC50	=	1.9	nM	377.49	CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C	Homo sapiens	CHEMBL822190	single protein format
CHEMBL16520		IC50	=	1.9	nM	315.41	CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C	Homo sapiens	CHEMBL822190	single protein format
CHEMBL279078		IC50	=	2.08	nM	417.55	CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO	Homo sapiens	CHEMBL822190	single protein format
CHEMBL234530		IC50	=	2.1	nM	562.63	NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1	Homo sapiens	CHEMBL1010053	single protein format
CHEMBL281371		IC50	=	2.3	nM	341.45	CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1	Homo sapiens	CHEMBL822190	single protein format
CHEMBL20043		IC50	=	2.5	nM	363.46	CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C	Homo sapiens	CHEMBL822190	single protein format
CHEMBL279786		IC50	=	3.0	nM	477.65	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	Homo sapiens	CHEMBL822190	single protein format
CHEMBL367133		IC50	=	3.0	nM	465.46	CCOCCC1(Oc2ccc(Oc3ccc(-c4cnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O	Homo sapiens	CHEMBL832424	single protein format
CHEMBL5205063		IC50	=	3.0	nM	476.66	CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1	Homo sapiens	CHEMBL5118952	single protein format
CHEMBL1801057		IC50	=	3.1	nM	497.57	COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1	Homo sapiens	CHEMBL1806090	single protein format