Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113582'   

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))	BDBM50113582 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCO)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO7/c1-31-20-6-3-7-21(32-2)22(20)18-10-8-17(9-11-18)16-19(23(28)29)26-24(30)25(12-4-14-27)13-5-15-33-25/h3,6-11,19,27H,4-5,12-16H2,1-2H3,(H,26,30)(H,28,29)/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	2.10	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))	BDBM50113582 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCO)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO7/c1-31-20-6-3-7-21(32-2)22(20)18-10-8-17(9-11-18)16-19(23(28)29)26-24(30)25(12-4-14-27)13-5-15-33-25/h3,6-11,19,27H,4-5,12-16H2,1-2H3,(H,26,30)(H,28,29)/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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair