3D structures mapped by conservation among orthologs

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

 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
CHEMBL5422297		IC50	=	120.0	nM	381.79	COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F	Homo sapiens	CHEMBL5351528	single protein format
CHEMBL5415644		IC50	=	130.0	nM	426.24	COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F	Homo sapiens	CHEMBL5351528	single protein format
CHEMBL5415644		Ki	=	590.0	nM	426.24	COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F	Homo sapiens	CHEMBL5351552	single protein format
CHEMBL5422297		Ki	=	630.0	nM	381.79	COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F	Homo sapiens	CHEMBL5351552	single protein format