Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50111258'   

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))	BDBM50111258 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C21H18Cl2N4O5/c1-27(2)17-16(18(28)19(17)29)26-14(21(31)32)7-10-3-5-11(6-4-10)25-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,26H,7H2,1-2H3,(H,25,30)(H,31,32)/t14-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111258 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C21H18Cl2N4O5/c1-27(2)17-16(18(28)19(17)29)26-14(21(31)32)7-10-3-5-11(6-4-10)25-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,26H,7H2,1-2H3,(H,25,30)(H,31,32)/t14-/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	590	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair