Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117032'   

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))	BDBM50117032 ((S)-2-{[1-(4-Acetylamino-butyl)-cyclopentanecarbon...) Show SMILES CC(=O)NCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C28H33Cl2N3O5/c1-18(34)31-16-5-4-15-28(13-2-3-14-28)27(38)33-23(26(36)37)17-19-9-11-20(12-10-19)32-25(35)24-21(29)7-6-8-22(24)30/h6-12,23H,2-5,13-17H2,1H3,(H,31,34)(H,32,35)(H,33,38)(H,36,37)/t23-/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	3.60	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))	BDBM50117032 ((S)-2-{[1-(4-Acetylamino-butyl)-cyclopentanecarbon...) Show SMILES CC(=O)NCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C28H33Cl2N3O5/c1-18(34)31-16-5-4-15-28(13-2-3-14-28)27(38)33-23(26(36)37)17-19-9-11-20(12-10-19)32-25(35)24-21(29)7-6-8-22(24)30/h6-12,23H,2-5,13-17H2,1H3,(H,31,34)(H,32,35)(H,33,38)(H,36,37)/t23-/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	128	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