Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50104526'   

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))	BDBM50104526 (3-[2-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phen...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ncc(CCC(O)=O)s1 Show InChI InChI=1S/C27H32N4O4S/c1-17(2)14-23(26-28-16-21(36-26)12-13-25(33)34)30-24(32)15-19-8-10-20(11-9-19)29-27(35)31-22-7-5-4-6-18(22)3/h4-11,16-17,23H,12-15H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t23-/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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104526 (3-[2-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phen...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ncc(CCC(O)=O)s1 Show InChI InChI=1S/C27H32N4O4S/c1-17(2)14-23(26-28-16-21(36-26)12-13-25(33)34)30-24(32)15-19-8-10-20(11-9-19)29-27(35)31-22-7-5-4-6-18(22)3/h4-11,16-17,23H,12-15H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t23-/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	16	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104526 (3-[2-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phen...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ncc(CCC(O)=O)s1 Show InChI InChI=1S/C27H32N4O4S/c1-17(2)14-23(26-28-16-21(36-26)12-13-25(33)34)30-24(32)15-19-8-10-20(11-9-19)29-27(35)31-22-7-5-4-6-18(22)3/h4-11,16-17,23H,12-15H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t23-/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	180	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair