Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117022'   

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))	BDBM50117022 ((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1 Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/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	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117022 ((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1 Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/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	64	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair