Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50437674'   

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-7 (Homo sapiens (Human))	BDBM50437674 (CHEMBL2408066) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
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