Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423688'   

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))	BDBM50423688 (CHEMBL571805) 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)N1CC(F)C1 |r| Show InChI InChI=1S/C30H27Cl2FN6O6S/c31-23-12-35-13-24(32)27(23)29(41)36-20-6-4-17(5-7-20)9-25(30(42)43)37-28(40)26-10-21(38-14-19(33)15-38)16-39(26)46(44,45)22-3-1-2-18(8-22)11-34/h1-8,12-13,19,21,25-26H,9-10,14-16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/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	0.270	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))	BDBM50423688 (CHEMBL571805) 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)N1CC(F)C1 |r| Show InChI InChI=1S/C30H27Cl2FN6O6S/c31-23-12-35-13-24(32)27(23)29(41)36-20-6-4-17(5-7-20)9-25(30(42)43)37-28(40)26-10-21(38-14-19(33)15-38)16-39(26)46(44,45)22-3-1-2-18(8-22)11-34/h1-8,12-13,19,21,25-26H,9-10,14-16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/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	60	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