Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50109896'   

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))	BDBM50109896 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H22Cl2N2O7S2/c1-33(29,30)16-6-4-13(5-7-16)18(12-20(26)27)24-21(28)19-3-2-8-25(19)34(31,32)17-10-14(22)9-15(23)11-17/h4-7,9-11,18-19H,2-3,8,12H2,1H3,(H,24,28)(H,26,27)/t18-,19+/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	0.550	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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