Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113579'   

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))	BDBM50113579 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(C)C)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO6/c1-16(2)25(13-6-14-32-25)24(29)26-19(23(27)28)15-17-9-11-18(12-10-17)22-20(30-3)7-5-8-21(22)31-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,26,29)(H,27,28)/t19-,25-/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	0.700	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))	BDBM50113579 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(C)C)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO6/c1-16(2)25(13-6-14-32-25)24(29)26-19(23(27)28)15-17-9-11-18(12-10-17)22-20(30-3)7-5-8-21(22)31-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,26,29)(H,27,28)/t19-,25-/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	7.5	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