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Structure-based optimization of potent PDK1 inhibitors.

Angiolini M, Banfi P, Casale E, Casuscelli F, Fiorelli C, Saccardo MB, Silvagni M, Zuccotto F
Bioorg Med Chem Lett 20 4095-9 (2010)
Cited: 9 times
EuropePMC logo PMID: 20621725

Abstract

In this Letter is described the structure-based design of potent dihydro-pyrazoloquinazolines as PDK1 inhibitors. Starting from low potency HTS hits with the aid of X-ray crystallography and modeling, a medicinal chemistry activity was carried out to improve potency versus PDK1 and selectivity versus CDK2 protein kinase.

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  2. Design, Synthesis and Biological Activity Evaluation of S-Substituted 1H-5-Mercapto-1,2,4-Triazole Derivatives as Antiproliferative Agents in Colorectal Cancer. Mioc M, Avram S, Bercean V, Kurunczi L, Ghiulai RM, Oprean C, Coricovac DE, Dehelean C, Mioc A, Balan-Porcarasu M, Tatu C, Soica C. Front Chem 6 373 (2018)
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Reviews citing this publication (1)

  1. The chemical diversity and structure-based discovery of allosteric modulators for the PIF-pocket of protein kinase PDK1. Xu X, Chen Y, Fu Q, Ni D, Zhang J, Li X, Lu S. J Enzyme Inhib Med Chem 34 361-374 (2019)

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  2. In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. Yamaotsu N, Hirono S. J Comput Aided Mol Des 32 1229-1245 (2018)
  3. Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery. Johnson MC, Hu Q, Lingardo L, Ferre RA, Greasley S, Yan J, Kath J, Chen P, Ermolieff J, Alton G. J Comput Aided Mol Des 25 689-698 (2011)
  4. Applying conformational selection theory to improve crossdocking efficiency in 3-phosphoinositide dependent protein kinase-1. Kotasthane A, Mulakala C, Viswanadhan VN. Proteins 82 436-451 (2014)


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