Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50110102'   

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))	BDBM50110102 (CHEMBL161826 | x(S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 Show InChI InChI=1S/C29H24Cl2N2O5S/c30-24-15-25(31)17-26(16-24)39(37,38)32-18-20-8-12-23(13-9-20)28(34)33-27(29(35)36)14-19-6-10-22(11-7-19)21-4-2-1-3-5-21/h1-13,15-17,27,32H,14,18H2,(H,33,34)(H,35,36)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells				Bioorg Med Chem Lett 12: 685-8 (2002) BindingDB Entry DOI: 10.7270/Q2TD9ZM8
					More data for this Ligand-Target Pair