Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117050'   

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))	BDBM50117050 ((S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-[4-(2,6-d...) Show SMILES COc1ccc(Br)c(c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19BrCl2N2O5/c1-34-15-9-10-17(25)16(12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-18(26)3-2-4-19(21)27/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory binding concentration against VCAM/VLA-4 in ELISA.				Bioorg Med Chem Lett 12: 2479-82 (2002) BindingDB Entry DOI: 10.7270/Q2V989C5
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117050 ((S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-[4-(2,6-d...) Show SMILES COc1ccc(Br)c(c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19BrCl2N2O5/c1-34-15-9-10-17(25)16(12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-18(26)3-2-4-19(21)27/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory binding concentration against VCAM/VLA-4 in Ramos.				Bioorg Med Chem Lett 12: 2479-82 (2002) BindingDB Entry DOI: 10.7270/Q2V989C5
					More data for this Ligand-Target Pair