Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50114295'   

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))	BDBM50114295 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1 Show InChI InChI=1S/C20H17Cl2N5O5S/c1-33(31,32)17-7-16(24-10-25-17)27-15(20(29)30)6-11-2-4-12(5-3-11)26-19(28)18-13(21)8-23-9-14(18)22/h2-5,7-10,15H,6H2,1H3,(H,26,28)(H,29,30)(H,24,25,27)/t15-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay				Bioorg Med Chem Lett 12: 1595-8 (2002) BindingDB Entry DOI: 10.7270/Q2028STM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50114295 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1 Show InChI InChI=1S/C20H17Cl2N5O5S/c1-33(31,32)17-7-16(24-10-25-17)27-15(20(29)30)6-11-2-4-12(5-3-11)26-19(28)18-13(21)8-23-9-14(18)22/h2-5,7-10,15H,6H2,1H3,(H,26,28)(H,29,30)(H,24,25,27)/t15-/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	670	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay				Bioorg Med Chem Lett 12: 1595-8 (2002) BindingDB Entry DOI: 10.7270/Q2028STM
					More data for this Ligand-Target Pair