Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50105172'   

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))	BDBM50105172 (4-[4-(2-Methoxy-ethoxymethyl)-phenoxy]-thieno[2,3-...) Show SMILES COCCOCc1ccc(Oc2cncc3sc(cc23)C(N)=O)cc1 Show InChI InChI=1S/C18H18N2O4S/c1-22-6-7-23-11-12-2-4-13(5-3-12)24-15-9-20-10-17-14(15)8-16(25-17)18(19)21/h2-5,8-10H,6-7,11H2,1H3,(H2,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of selectin E in human endothelial cells				J Med Chem 44: 3469-87 (2001) BindingDB Entry DOI: 10.7270/Q2KW5FBM
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