Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117007'   

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))	BDBM50117007 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/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	0.460	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))	BDBM50117007 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/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	36	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