Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113555'   

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))	BDBM50113555 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO7/c1-31-15-5-13-26(14-6-16-34-26)25(30)27-20(24(28)29)17-18-9-11-19(12-10-18)23-21(32-2)7-4-8-22(23)33-3/h4,7-12,20H,5-6,13-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,26+/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	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113555 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO7/c1-31-15-5-13-26(14-6-16-34-26)25(30)27-20(24(28)29)17-18-9-11-19(12-10-18)23-21(32-2)7-4-8-22(23)33-3/h4,7-12,20H,5-6,13-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,26+/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	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair