Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50116295'   

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))	BDBM50116295 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccn2)C(O)=O)cc1 Show InChI InChI=1S/C27H29N3O5/c1-34-22-8-5-9-23(35-2)25(22)19-13-11-18(12-14-19)17-20(27(32)33)29-26(31)21-7-6-16-30(21)24-10-3-4-15-28-24/h3-5,8-15,20-21H,6-7,16-17H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells				Bioorg Med Chem Lett 12: 2205-8 (2002) BindingDB Entry DOI: 10.7270/Q2N29W8Z
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