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Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.

Huang X, Cheng CC, Fischmann TO, Duca JS, Richards M, Tadikonda PK, Reddy PA, Zhao L, Siddiqui MA, Parry D, Davis N, Seghezzi W, Wiswell D, Shipps GW
Bioorg Med Chem Lett 23 2590-4 (2013)
Cited: 11 times
EuropePMC logo PMID: 23535330

Abstract

Drug design efforts in the emerging 2-aminothiazole-4-carboxamide class of CHK1 inhibitors have uncovered specific combinations of key substructures within the molecule; resulting in significant improvements in cell-based activity while retaining a greater than one hundred-fold selectivity against CDK2. The X-ray crystal structure of a complex between compound 39 and the CHK1 protein detailing a 'U-shaped' topology and key interactions with the protein surface at the ATP site is also reported.

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  1. DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations. Cuzzolin A, Sturlese M, Malvacio I, Ciancetta A, Moro S. Molecules 20 9977-9993 (2015)


Reviews citing this publication (2)

  1. Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions. Ruiz-Castillo P, Buchwald SL. Chem Rev 116 12564-12649 (2016)
  2. An overview of molecular hybrids in drug discovery. Bérubé G. Expert Opin Drug Discov 11 281-305 (2016)

Articles citing this publication (8)

  1. Nanoscale synthesis and affinity ranking. Gesmundo NJ, Sauvagnat B, Curran PJ, Richards MP, Andrews CL, Dandliker PJ, Cernak T. Nature 557 228-232 (2018)
  2. Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations. Kříž K, Fanfrlík J, Lepšík M. Chemphyschem 19 2540-2548 (2018)
  3. Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: Amide⋅⋅⋅Heteroarene π-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. Giroud M, Ivkovic J, Martignoni M, Fleuti M, Trapp N, Haap W, Kuglstatter A, Benz J, Kuhn B, Schirmeister T, Diederich F. ChemMedChem 12 257-270 (2017)
  4. Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets. Mitchell MO. J Mol Model 23 287 (2017)
  5. Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics. Lv M, Ma S, Tian Y, Zhang X, Lv W, Zhai H. Mol Biosyst 11 275-286 (2015)
  6. An application of CIFAP for predicting the binding affinity of Chk1 inhibitors derived from 2-aminothiazole-4-carboxamide. Konyar D, Erdas O, Alpaslan FN, Buyukbingol E. J Mol Recognit 30 (2017)
  7. Design, synthesis, and biological evaluation of pyrido[2,3-d]pyrimidine and thieno[2,3-d]pyrimidine derivatives as novel EGFRL858R/T790M inhibitors. Fu J, Yu J, Zhang X, Chang Y, Fan H, Dong M, Li M, Liu Y, Hu J. J Enzyme Inhib Med Chem 38 2205605 (2023)
  8. Identification of novel aminothiazole and aminothiadiazole conjugated cyanopyridines as selective CHK1 inhibitors. Gomha SM, Abdulla MM, Abou-Seri SM. Eur J Med Chem 92 459-470 (2015)


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