Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50105398'   

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))	BDBM50105398 ((S)-2-{[(S)-2-(3,5-Dichloro-benzenesulfonyl)-1,2,3...) Show SMILES CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(O)=O Show InChI InChI=1S/C22H24Cl2N2O5S/c1-2-3-8-19(22(28)29)25-21(27)20-9-14-6-4-5-7-15(14)13-26(20)32(30,31)18-11-16(23)10-17(24)12-18/h4-7,10-12,19-20H,2-3,8-9,13H2,1H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
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