Tyrosine-protein kinase ABL Inhibitor
Potent ABL inhibitor, with Ki values of 0.624±0.012 µM.
OTAVAchemicals Catalogue Number: 0117391283
CAS Registry Number: N/A
Ref.: F. Manetti et al. N-(thiazol-2-yl)-2-thiophene carboxamide derivatives as Abl inhibitors identiﬁed by a pharmacophore-based database screening of commercially available compounds. Bioorg. Med. Chem. Lett. 18 (2008) 4328–4331.
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.