Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50087628'   

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))	BDBM50087628 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25ClN4O7/c29-19-8-11-21(24(15-19)33(39)40)26(35)30-20-9-6-17(7-10-20)14-22(28(37)38)31-27(36)23-12-13-25(34)32(23)16-18-4-2-1-3-5-18/h1-11,15,22-23H,12-14,16H2,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/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	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
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