Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423693'   

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-1 (Homo sapiens (Human))	BDBM50423693 (CHEMBL567433) 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)N1CCCC(F)C1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-15-37-16-26(34)29(25)31(43)38-22-8-6-19(7-9-22)12-27(32(44)45)39-30(42)28-13-23(40-10-2-4-21(35)17-40)18-41(28)48(46,47)24-5-1-3-20(11-24)14-36/h1,3,5-9,11,15-16,21,23,27-28H,2,4,10,12-13,17-18H2,(H,38,43)(H,39,42)(H,44,45)/t21?,23-,27+,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423693 (CHEMBL567433) 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)N1CCCC(F)C1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-15-37-16-26(34)29(25)31(43)38-22-8-6-19(7-9-22)12-27(32(44)45)39-30(42)28-13-23(40-10-2-4-21(35)17-40)18-41(28)48(46,47)24-5-1-3-20(11-24)14-36/h1,3,5-9,11,15-16,21,23,27-28H,2,4,10,12-13,17-18H2,(H,38,43)(H,39,42)(H,44,45)/t21?,23-,27+,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Receptor occupancy of VLA4 in whole blood washed with buffer containing non activating Ca2+ and Mg2+ at 37 degC after 3 hrs				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair