Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4' and Ligand = 'BDBM50309078'   

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 (Homo sapiens (Human))	BDBM50309078 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1 |r| Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human VLA4				Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50309078 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1 |r| Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human VLA4 in presence of 90% human plasma				Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV
					More data for this Ligand-Target Pair