Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50116999'   

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))	BDBM50116999 ((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1 Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	6.60	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))	BDBM50116999 ((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1 Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	340	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