Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50437662'   

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))	BDBM50437662 (CHEMBL2408061) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C28H35N7O5S/c1-4-33(5-2)27-30-18-22(35(6-3)25(36)24-29-13-16-41-24)23(32-27)31-21(26(37)38)17-19-9-11-20(12-10-19)40-28(39)34-14-7-8-15-34/h9-13,16,18,21H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437662 (CHEMBL2408061) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C28H35N7O5S/c1-4-33(5-2)27-30-18-22(35(6-3)25(36)24-29-13-16-41-24)23(32-27)31-21(26(37)38)17-19-9-11-20(12-10-19)40-28(39)34-14-7-8-15-34/h9-13,16,18,21H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair