Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50119095'   

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))	BDBM50119095 ((S)-2-(2-Chloro-benzoylamino)-3-{2'-[(3-methyl-but...) Show SMILES CC(C)CCNCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C28H31ClN2O3/c1-19(2)15-16-30-18-22-7-3-4-8-23(22)21-13-11-20(12-14-21)17-26(28(33)34)31-27(32)24-9-5-6-10-25(24)29/h3-14,19,26,30H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay				Bioorg Med Chem Lett 12: 2913-7 (2002) BindingDB Entry DOI: 10.7270/Q2X34WT2
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