Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50109964'   

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))	BDBM50109964 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H17Cl2N3O5S2/c18-10-4-11(19)6-13(5-10)29(26,27)22-3-1-2-15(22)16(23)21-14(17(24)25)7-12-8-28-9-20-12/h4-6,8-9,14-15H,1-3,7H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	2.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin				Bioorg Med Chem Lett 12: 637-40 (2002) BindingDB Entry DOI: 10.7270/Q2XD110X
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