Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50411201'   

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))	BDBM50411201 (CHEMBL217490) Show SMILES CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(OCCCCCCN(c2ccc(cc2)C(O)=O)c2ccc(cc2)C(O)=O)c1 Show InChI InChI=1S/C46H67NO7/c1-3-5-7-9-11-13-16-20-32-52-42-35-43(53-33-21-17-14-12-10-8-6-4-2)37-44(36-42)54-34-22-18-15-19-31-47(40-27-23-38(24-28-40)45(48)49)41-29-25-39(26-30-41)46(50)51/h23-30,35-37H,3-22,31-34H2,1-2H3,(H,48,49)(H,50,51)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Johannes Gutenberg University Curated by ChEMBL					Assay Description Inhibition of MM6 cell adhesion to recombinant E-selectin by flow chamber assay				J Med Chem 49: 5988-99 (2006) Article DOI: 10.1021/jm060468y BindingDB Entry DOI: 10.7270/Q21Z45NP
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