Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50205376'   

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))	BDBM50205376 ((2'-{[(3,4,5-trihydroxyphenyl)acetyl]amino}-1,1'-b...) Show SMILES OC(=O)Cc1cccc(c1)-c1ccccc1NC(=O)Cc1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C22H19NO6/c24-18-9-14(10-19(25)22(18)29)11-20(26)23-17-7-2-1-6-16(17)15-5-3-4-13(8-15)12-21(27)28/h1-10,24-25,29H,11-12H2,(H,23,26)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.90E+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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