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

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
CHEMBL2035650		IC50	=	0.2	nM	363.38	O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1	Homo sapiens	CHEMBL2039156	single protein format
CHEMBL1490019		IC50	<	1.0	nM	373.46	Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL2039156	single protein format
CHEMBL2035651		IC50	=	2.34	nM	361.45	O=C(NCCN1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1	Homo sapiens	CHEMBL2039155	single protein format
CHEMBL5272869		IC50	=	2.4	nM	402.93	CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)c(Cl)cc3c2)CC1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL4247050		IC50	=	3.0	nM	374.4	COc1ccc2c(n1)c(C)cn2NC(=O)c1cnc(-c2ccccn2)nc1C	Homo sapiens	CHEMBL4236045	single protein format
CHEMBL5289520		IC50	=	3.1	nM	388.9	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@H](C(C)(C)O)C3)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5289730		IC50	=	3.8	nM	416.95	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5279860		IC50	=	3.9	nM	368.48	CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)CC1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5275536		IC50	=	3.9	nM	365.48	CC(C)(O)[C@H]1CC2(C[C@H](NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5282861		IC50	=	3.9	nM	359.86	CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5285125		IC50	=	4.4	nM	382.51	C[C@H]1CCN1c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5279371		IC50	=	4.6	nM	388.9	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@](C)(O)CC3)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5266142		IC50	=	4.6	nM	330.78	O=C(N[C@H]1CCNC1=O)c1cnc2nc(C3CC3)c(Cl)cc2c1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5269778		IC50	=	4.7	nM	387.91	CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)CC1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5269001		IC50	=	4.8	nM	382.51	C[C@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5279720		IC50	=	4.9	nM	365.48	CC(C)(O)C1CC2(CC(NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5266618		IC50	=	5.0	nM	360.85	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@@](C)(O)C3)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5278680		IC50	=	5.0	nM	360.85	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@](C)(O)C3)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5267588		IC50	=	5.1	nM	359.82	C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CCNC3=O)cc2cc1Cl	Homo sapiens	CHEMBL5265273	cell-based format
CHEMBL5283521		IC50	=	5.3	nM	368.48	CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)ccc3c2)CC1	Homo sapiens	CHEMBL5265273	cell-based format