Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117021'   

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))	BDBM50117021 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(c2)C(F)(F)F)CCCC1 Show InChI InChI=1S/C32H30Cl2F3N3O5/c33-23-7-4-8-24(34)26(23)28(42)39-22-11-9-19(10-12-22)17-25(29(43)44)40-30(45)31(13-1-2-14-31)15-16-38-27(41)20-5-3-6-21(18-20)32(35,36)37/h3-12,18,25H,1-2,13-17H2,(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t25-/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	14	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))	BDBM50117021 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(c2)C(F)(F)F)CCCC1 Show InChI InChI=1S/C32H30Cl2F3N3O5/c33-23-7-4-8-24(34)26(23)28(42)39-22-11-9-19(10-12-22)17-25(29(43)44)40-30(45)31(13-1-2-14-31)15-16-38-27(41)20-5-3-6-21(18-20)32(35,36)37/h3-12,18,25H,1-2,13-17H2,(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t25-/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	1.03E+3	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