Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50109905'   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109905 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)F)cc1 Show InChI InChI=1S/C20H18Cl2F2N2O6S/c21-12-7-13(22)9-15(8-12)33(30,31)26-6-5-17(26)19(29)25-16(10-18(27)28)11-1-3-14(4-2-11)32-20(23)24/h1-4,7-9,16-17,20H,5-6,10H2,(H,25,29)(H,27,28)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
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