Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50313788'   

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))	BDBM50313788 ((S)-2-(2,2-difluoro-2-((2S,3S,4S,5S,6R)-3,4,5-trih...) Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ et INSA de Rouen Curated by ChEMBL					Assay Description Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...				Bioorg Med Chem Lett 20: 1957-60 (2010) Article DOI: 10.1016/j.bmcl.2010.01.141 BindingDB Entry DOI: 10.7270/Q22Z15P9
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