Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117037'   

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))	BDBM50117037 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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	0.100	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))	BDBM50117037 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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	11	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