Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113568'   

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))	BDBM50113568 ((S)-2-{[(S)-2-(4-Chloro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C27H26ClNO5/c1-33-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(30)31)29-26(32)27(15-4-16-34-27)20-11-13-21(28)14-12-20/h2-3,5-14,23H,4,15-17H2,1H3,(H,29,32)(H,30,31)/t23-,27-/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	4.10	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))	BDBM50113568 ((S)-2-{[(S)-2-(4-Chloro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C27H26ClNO5/c1-33-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(30)31)29-26(32)27(15-4-16-34-27)20-11-13-21(28)14-12-20/h2-3,5-14,23H,4,15-17H2,1H3,(H,29,32)(H,30,31)/t23-,27-/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	46	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