Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50338192'   

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))	BDBM50338192 ((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...) Show SMILES CCN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C26H31N5O4/c1-6-31(5)25-27-16-21(20-10-8-7-9-17(20)2)23(29-25)28-22(24(32)33)15-18-11-13-19(14-12-18)35-26(34)30(3)4/h7-14,16,22H,6,15H2,1-5H3,(H,32,33)(H,27,28,29)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
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