Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50338193'   

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))	BDBM50338193 ((2S)-2-(2-(diethylamino)-5-ortho-tolylpyrimidin-4-...) Show SMILES CCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/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	5.70	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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