Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50205371'   

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))	BDBM50205371 (4-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...) Show SMILES Cc1ccc(cc1NC(=O)CCc1cc(O)c(O)c(O)c1)C(O)=O Show InChI InChI=1S/C17H17NO6/c1-9-2-4-11(17(23)24)8-12(9)18-15(21)5-3-10-6-13(19)16(22)14(20)7-10/h2,4,6-8,19-20,22H,3,5H2,1H3,(H,18,21)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Revotar Biopharmaceuticals AG Curated by ChEMBL					Assay Description Inhibition of human E-selectin after 2 hrs				J Med Chem 50: 1101-15 (2007) Article DOI: 10.1021/jm060536g BindingDB Entry DOI: 10.7270/Q2TB17Q6
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