3D structures mapped by conservation among orthologs

[ Domain: "Glutathione S-transferase (GST)-C" // GST_C_3 ]

 PyMOL session

[ Domain: "Thioredoxin-like" // GST_N_5 ]

 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
CHEMBL4216562		IC50	=	51.2	nM	464.86	CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CCl)ccc21	Homo sapiens	CHEMBL4199262	cell-based format
CHEMBL3360520		IC50	=	100.0	nM	450.48	O=C(CCc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1)NOCc1ccccc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360523		IC50	=	100.0	nM	374.38	CONC(=O)c1ccc(CCSc2ccc([N+](=O)[O-])c3nonc23)cc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL4757438		IC50	=	160.0	nM	481.58	CN(C)CCCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12	Homo sapiens	CHEMBL4737004	single protein format
CHEMBL3360504		IC50	=	200.0	nM	301.33	O=[N+]([O-])c1ccc(SCCc2ccccc2)c2nonc12	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360522		IC50	=	200.0	nM	436.45	O=C(NOCc1ccccc1)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360532		IC50	=	300.0	nM	253.28	CC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360531		IC50	=	300.0	nM	293.35	O=[N+]([O-])c1ccc(SCC2CCCCC2)c2nonc12	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL4763818		IC50	=	330.0	nM	466.52	O=C(CCC(=O)N1CCOCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12	Homo sapiens	CHEMBL4737004	single protein format
CHEMBL5079695		IC50	=	360.0	nM	180.21	O=c1cc1-c1ccc2ccccc2c1	Homo sapiens	CHEMBL5054567	single protein format
CHEMBL3360530		IC50	=	400.0	nM	432.41	COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360518		IC50	=	400.0	nM	331.31	O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL4777228		IC50	=	420.0	nM	502.55	COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1	Homo sapiens	CHEMBL4737004	single protein format
CHEMBL4797471		IC50	=	460.0	nM	493.59	O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1	Homo sapiens	CHEMBL4737004	single protein format
CHEMBL3360535		IC50	=	500.0	nM	325.39	O=[N+]([O-])c1ccc(SCCCCCCCCO)c2nonc12	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL47		IC50	=	500.0	nM	430.72	Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2	Homo sapiens	CHEMBL4199256	single protein format
CHEMBL4794932		IC50	=	500.0	nM	464.54	O=C(CCC(=O)N1CCCCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12	Homo sapiens	CHEMBL4737004	single protein format
CHEMBL3360513		IC50	=	500.0	nM	346.32	CONC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL3360505		IC50	=	500.0	nM	315.35	O=[N+]([O-])c1ccc(SCCCc2ccccc2)c2nonc12	Homo sapiens	CHEMBL3378816	single protein format
CHEMBL4748062		IC50	=	530.0	nM	397.41	O=C(O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12	Homo sapiens	CHEMBL4737004	single protein format