Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50124244'   

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))	BDBM50124244 (2-{[1-((S)-Benzenesulfonyl)-cyclobutanecarbonyl]-a...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C27H27NO6S/c1-34-24-11-6-5-10-22(24)20-14-12-19(13-15-20)18-23(25(29)30)28-26(31)27(16-7-17-27)35(32,33)21-8-3-2-4-9-21/h2-6,8-15,23H,7,16-18H2,1H3,(H,28,31)(H,29,30)/t23-/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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair