Literature DB >> 24900442

Discovery of a Novel Series of CHK1 Kinase Inhibitors with a Distinctive Hinge Binding Mode.

Xiaohua Huang1, Cliff C Cheng1, Thierry O Fischmann1, José S Duca1, Xianshu Yang1, Matthew Richards1, Gerald W Shipps1.   

Abstract

A novel series of CHK1 inhibitors with a distinctive hinge binding mode, exemplified by 2-aryl-N-(2-(piperazin-1-yl)phenyl)thiazole-4-carboxamide, was discovered through high-throughput screening using the affinity selection-mass spectrometry (AS-MS)-based Automated Ligand Identification System (ALIS) platform. Structure-based ligand design and optimization led to significant improvements in potency to the single digit nanomolar range and hundred-fold selectivity against CDK2.

Entities:  

Keywords:  Automated Ligand Identification System (ALIS); CHK1 protein kinase; affinity selection−mass spectrometry (AS-MS); structure-based drug design; thiazole-4-carboxamide

Year:  2012        PMID： 24900442      PMCID： PMC4025668          DOI： 10.1021/ml200249h

Source DB:  PubMed          Journal:  ACS Med Chem Lett        ISSN： 1948-5875            Impact factor:   4.345


  31 in total

1.  Kinase inhibitors and the case for CH...O hydrogen bonds in protein-ligand binding.

Authors:  Albert C Pierce; Kathryn L Sandretto; Guy W Bemis
Journal:  Proteins       Date:  2002-12-01

2.  Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: a template-based approach--part 1.

Authors:  Michael P Dwyer; Kamil Paruch; Marc Labroli; Carmen Alvarez; Kerry M Keertikar; Cory Poker; Randall Rossman; Thierry O Fischmann; Jose S Duca; Vincent Madison; David Parry; Nicole Davis; Wolfgang Seghezzi; Derek Wiswell; Timothy J Guzi
Journal:  Bioorg Med Chem Lett       Date:  2010-10-27       Impact factor: 2.823

3.  AZD7762, a novel checkpoint kinase inhibitor, drives checkpoint abrogation and potentiates DNA-targeted therapies.

Authors:  Sonya D Zabludoff; Chun Deng; Michael R Grondine; Adam M Sheehy; Susan Ashwell; Benjamin L Caleb; Stephen Green; Heather R Haye; Candice L Horn; James W Janetka; Dongfang Liu; Elizabeth Mouchet; Shannon Ready; Judith L Rosenthal; Christophe Queva; Gary K Schwartz; Karen J Taylor; Archie N Tse; Graeme E Walker; Anne M White
Journal:  Mol Cancer Ther       Date:  2008-09       Impact factor: 6.261

4.  Discovery and Hit-to-Lead Optimization of Non-ATP Competitive MK2 (MAPKAPK2) Inhibitors.

Authors:  Xiaohua Huang; Gerald W Shipps; Cliff C Cheng; Peter Spacciapoli; Xingmin Zhang; Mark A McCoy; Daniel F Wyss; Xianshu Yang; Abdelghani Achab; Kyle Soucy; Donna K Montavon; Denise M Murphy; Charles E Whitehurst
Journal:  ACS Med Chem Lett       Date:  2011-06-24       Impact factor: 4.345

5.  Targeting the replication checkpoint using SCH 900776, a potent and functionally selective CHK1 inhibitor identified via high content screening.

Authors:  Timothy J Guzi; Kamil Paruch; Michael P Dwyer; Marc Labroli; Frances Shanahan; Nicole Davis; Lorena Taricani; Derek Wiswell; Wolfgang Seghezzi; Ervin Penaflor; Bhagyashree Bhagwat; Wei Wang; Danling Gu; Yunsheng Hsieh; Suining Lee; Ming Liu; David Parry
Journal:  Mol Cancer Ther       Date:  2011-02-14       Impact factor: 6.261

Review 6.  G2 checkpoint abrogators as anticancer drugs.

Authors:  Takumi Kawabe
Journal:  Mol Cancer Ther       Date:  2004-04       Impact factor: 6.261

Review 7.  Keeping checkpoint kinases in line: new selective inhibitors in clinical trials.

Authors:  Susan Ashwell; James W Janetka; Sonya Zabludoff
Journal:  Expert Opin Investig Drugs       Date:  2008-09       Impact factor: 6.206

8.  Efficient palladium-catalyzed coupling of aryl chlorides and tosylates with terminal alkynes: use of a copper cocatalyst inhibits the reaction.

Authors:  Dmitri Gelman; Stephen L Buchwald
Journal:  Angew Chem Int Ed Engl       Date:  2003-12-15       Impact factor: 15.336

9.  Inhibition of cyclin-dependent kinase 2 by the Chk1-Cdc25A pathway during the S-phase checkpoint activated by fludarabine: dysregulation by 7-hydroxystaurosporine.

Authors:  Deepa Sampath; Zheng Shi; William Plunkett
Journal:  Mol Pharmacol       Date:  2002-09       Impact factor: 4.436

10.  Breaching the DNA damage checkpoint via PF-00477736, a novel small-molecule inhibitor of checkpoint kinase 1.

Authors:  Alessandra Blasina; Jill Hallin; Enhong Chen; Maria Elena Arango; Eugenia Kraynov; James Register; Stephan Grant; Sacha Ninkovic; Ping Chen; Tim Nichols; Patrick O'Connor; Kenna Anderes
Journal:  Mol Cancer Ther       Date:  2008-08       Impact factor: 6.261
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  6 in total

1.  2-(3'-Indolyl)-N-arylthiazole-4-carboxamides: Synthesis and evaluation of antibacterial and anticancer activities.

Authors:  Mukund P Tantak; Jing Wang; Rajnish Prakash Singh; Anil Kumar; Kavita Shah; Dalip Kumar
Journal:  Bioorg Med Chem Lett       Date:  2015-08-06       Impact factor: 2.823

2.  Molecular dynamics, MMGBSA, and docking studies of natural products conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK receptors.

Authors:  Dominic J Lambo; Charlotta G Lebedenko; Paige A McCallum; Ipsita A Banerjee
Journal:  Mol Divers       Date:  2022-05-03       Impact factor: 2.943

Review 3.  Structure-based design, discovery and development of checkpoint kinase inhibitors as potential anticancer therapies.

Authors:  Thomas P Matthews; Alan M Jones; Ian Collins
Journal:  Expert Opin Drug Discov       Date:  2013-04-18       Impact factor: 6.098

4.  Synthesis of HDAC Inhibitor Libraries via Microscale Workflow.

Authors:  Kevin D Dykstra; Eric Streckfuss; Min Liu; Jian Liu; Younong Yu; Ming Wang; Joseph A Kozlowski; Robert W Myers; Alexei V Buevich; Milana M Maletic; Petr Vachal; Shane W Krska
Journal:  ACS Med Chem Lett       Date:  2021-02-08       Impact factor: 4.345

5.  Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.

Authors:  Junjie Zou; Zhipeng Li; Shuai Liu; Chunwang Peng; Dong Fang; Xiao Wan; Zhixiong Lin; Tai-Sung Lee; Daniel P Raleigh; Mingjun Yang; Carlos Simmerling
Journal:  J Chem Theory Comput       Date:  2021-05-24       Impact factor: 6.578

6.  Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.

Authors:  Benjamin Ries; Karl Normak; R Gregor Weiß; Salomé Rieder; Emília P Barros; Candide Champion; Gerhard König; Sereina Riniker
Journal:  J Comput Aided Mol Des       Date:  2022-01-03       Impact factor: 3.686
  6 in total

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