Inhibitor of Tyrosine-protein kinase ABL
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Inhibitor of Tyrosine-protein kinase ABL


Potent ABL inhibitor, with Ki values of 0.1700.011 ?M.


OTAVAchemicals Catalogue Number:   7119681298

CAS Registry Number: N/A

Purity: 97%

Ref.: F. Manetti et al. N-(thiazol-2-yl)-2-thiophene carboxamide derivatives as Abl inhibitors identi?ed by a pharmacophore-based database screening of commercially available compounds.  Bioorg. Med. Chem. Lett. 18 (2008) 43284331.

Abstract: Suggestions derived from a previous ligand-based ligand design approach and docking calculations aimed at ?nding compound with af?nity toward Abl and molecular scaffolds previously untested as Abl inhibitors, led to the identi?cation of commercially available N-(thiazol-2-yl)-2-thiophene carboxamide derivatives with af?nity in a cell-free assay up to low nanomolar concentrations, signi?cantly 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-af?nity ligands, predicting their binding mode and their interaction pattern with the Abl catalytic binding site. Moreover, af?nity of the new compounds was also rationalized in terms of their interactions with the enzyme.