Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5488
Title: N-(thiazol-2-yl)-2-thiophene carboxamide derivatives as Abl inhibitors identified by a pharmacophore-based database screening of commercially available compounds
Authors: Manetti, Fabrizio 
F., Falchi
E., Crespan
S., Schenone
G., Maga
Botta, Maurizio 
Keywords: Abl tyrosine kinase; Commercially available compounds; Inhibitor; Molecular docking; Pharmacophore modeling
Issue Date: 2008
Project: None 
Journal: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Abstract: 
Suggestions derived from a previous ligand-based ligand design approach and docking calculations aimed at finding compound with affinity toward Abl and molecular scaffolds previously untested as Abl inhibitors, led to the identification of commercially available N-(thiazol-2-yl)-2-thiophene carboxamide derivatives with affinity in a cell-free assay up to low nanomolar concentrations, significantly enhanced with respect to that of their parent compounds previously reported. In particular, among compounds of the Asinex database, molecular docking simulations guided the choice of high-affinity ligands, predicting their binding mode and their interaction pattern with the Abl catalytic binding site. Moreover, affinity of the new compounds was also rationalized in terms of their interactions with the enzyme.
Description: 
37117
URI: http://hdl.handle.net/20.500.12779/5488
ISSN: 0960-894X
DOI: 10.1016/j.bmcl.2008.06.082
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