Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50128317'   

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))	BDBM50128317 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1 Show InChI InChI=1S/C28H27Cl3N4O6S/c1-28(9-3-10-35(28)42(40,41)21-14-18(29)13-19(30)15-21)27(39)33-24(26(37)38)12-17-4-6-20(7-5-17)32-25(36)22-8-11-34(2)16-23(22)31/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2-,32,33,36,37,38,39)/p+1/t24-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50128317 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1 Show InChI InChI=1S/C28H27Cl3N4O6S/c1-28(9-3-10-35(28)42(40,41)21-14-18(29)13-19(30)15-21)27(39)33-24(26(37)38)12-17-4-6-20(7-5-17)32-25(36)22-8-11-34(2)16-23(22)31/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2-,32,33,36,37,38,39)/p+1/t24-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50128317 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1 Show InChI InChI=1S/C28H27Cl3N4O6S/c1-28(9-3-10-35(28)42(40,41)21-14-18(29)13-19(30)15-21)27(39)33-24(26(37)38)12-17-4-6-20(7-5-17)32-25(36)22-8-11-34(2)16-23(22)31/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2-,32,33,36,37,38,39)/p+1/t24-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair