Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4' and Ligand = 'BDBM50309089'   

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))	BDBM50309089 ((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...) 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)N1CCCCCCC1 |r| Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	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))	BDBM50309089 ((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...) 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)N1CCCCCCC1 |r| Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	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