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
CHEMBL3337899		IC50	=	0.0022	nM	492.51	COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL3932562		IC50	=	0.0032	nM	549.61	CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO	Homo sapiens	CHEMBL3868397	single protein format
CHEMBL3359091		IC50	=	0.0039	nM	491.48	COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3388707	single protein format
CHEMBL3337897		IC50	=	0.005	nM	492.51	COc1cccc(CNC(=O)c2nc3scc(CC(=O)Nc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL2064547		IC50	=	0.006	nM	429.47	COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1	Homo sapiens	CHEMBL2066883	single protein format
CHEMBL3337894		IC50	=	0.0069	nM	479.51	COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL3337901		IC50	=	0.0077	nM	492.51	COc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL421882		IC50	=	0.008	nM	412.31	CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	Homo sapiens	CHEMBL2339489	single protein format
CHEMBL3337892		IC50	=	0.015	nM	478.53	COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(N)=O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL317132		IC50	=	0.016	nM	464.91	O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1	Homo sapiens	CHEMBL716176	single protein format
CHEMBL3337898		IC50	=	0.018	nM	448.5	COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccccc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL3337891		IC50	=	0.018	nM	460.52	COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C#N)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL3337903		IC50	=	0.021	nM	492.51	COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL4087855		IC50	=	0.024	nM	506.52	O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3F)c2c(=O)[nH]1	Homo sapiens	CHEMBL4000924	single protein format
CHEMBL4094620		IC50	=	0.026	nM	518.56	COc1cccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)c1	Homo sapiens	CHEMBL4000924	single protein format
CHEMBL3337900		IC50	=	0.026	nM	448.5	COc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL4079123		IC50	=	0.027	nM	494.56	O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1	Homo sapiens	CHEMBL4000924	single protein format
CHEMBL3337896		IC50	=	0.028	nM	448.5	COc1cccc(CNC(=O)c2nc3scc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL3337893		IC50	=	0.029	nM	492.56	CNC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1	Homo sapiens	CHEMBL3373425	single protein format
CHEMBL2047536		IC50	=	0.03	nM	540.54	Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12	Homo sapiens	CHEMBL2050091	single protein format