Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117011'   

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))	BDBM50117011 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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	0.320	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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117011 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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	29	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