Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113556'   

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))	BDBM50113556 ((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2R)-2-[(mo...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O7/c1-33-22-6-3-2-5-20(22)19-9-7-18(8-10-19)17-21(23(29)30)27-24(31)26(11-4-14-35-26)25(32)28-12-15-34-16-13-28/h2-3,5-10,21H,4,11-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	0.540	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))	BDBM50113556 ((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2R)-2-[(mo...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O7/c1-33-22-6-3-2-5-20(22)19-9-7-18(8-10-19)17-21(23(29)30)27-24(31)26(11-4-14-35-26)25(32)28-12-15-34-16-13-28/h2-3,5-10,21H,4,11-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	1	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