Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50128326'   

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))	BDBM50128326 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/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	0.0900	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 Mn2+				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))	BDBM50128326 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/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	0.0900	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 Mn2+				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))	BDBM50128326 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/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	0.100	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