Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50437652'   

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))	BDBM50437652 (CHEMBL2408069) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C33H43N7O5/c1-4-38(5-2)31-35-23-28(40(6-3)32(43)34-19-18-24-12-8-7-9-13-24)29(37-31)36-27(30(41)42)22-25-14-16-26(17-15-25)45-33(44)39-20-10-11-21-39/h7-9,12-17,23,27H,4-6,10-11,18-22H2,1-3H3,(H,34,43)(H,41,42)(H,35,36,37)/t27-/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	29	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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