3D structures mapped by conservation among orthologs

 [ Alpha Fold Model ] (go)

 Known binders annotated in ChEMBL

 IC50 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
CHEMBL514138		IC50	=	1.5	nM	429.93	COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795862		IC50	=	3.4	nM	494.64	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795351		IC50	=	34.0	nM	392.5	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795857		IC50	=	38.0	nM	588.75	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795859		IC50	=	76.0	nM	521.66	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795861		IC50	=	170.0	nM	450.61	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795860		IC50	=	220.0	nM	538.72	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format
CHEMBL1795858		IC50	=	340.0	nM	586.74	CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1	Homo sapiens	CHEMBL1799653	single protein format