Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50098509'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
E-selectin (Homo sapiens (Human))	BDBM50098509 ((4-p-Tolylsulfanyl-thieno[2,3-c]pyridin-2-ylmethyl...) Show SMILES Cc1ccc(Sc2cncc3sc(\C=N\OCC(O)=O)cc23)cc1 Show InChI InChI=1S/C17H14N2O3S2/c1-11-2-4-12(5-3-11)23-15-8-18-9-16-14(15)6-13(24-16)7-19-22-10-17(20)21/h2-9H,10H2,1H3,(H,20,21)/b19-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay				J Med Chem 44: 988-1002 (2001) BindingDB Entry DOI: 10.7270/Q2CF9PC4
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