Literature DB >> 17300186

Flipped out: structure-guided design of selective pyrazolylpyrrole ERK inhibitors.

Alex M Aronov1, Christopher Baker, Guy W Bemis, Jingrong Cao, Guanjing Chen, Pamella J Ford, Ursula A Germann, Jeremy Green, Michael R Hale, Marc Jacobs, James W Janetka, Francois Maltais, Gabriel Martinez-Botella, Mark N Namchuk, Judy Straub, Qing Tang, Xiaoling Xie.   

Abstract

The Ras/Raf/MEK/ERK signal transduction is a key oncogenic pathway implicated in a variety of human cancers. We have identified a novel series of pyrazolylpyrroles as inhibitors of ERK. Aided by the discovery of two distinct binding modes for the pyrazolylpyrrole scaffold, structure-guided optimization culminated in the discovery of 6p, a potent and selective inhibitor of ERK.

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Year:  2007        PMID： 17300186     DOI： 10.1021/jm061381f

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  33 in total

1.  Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies.

Authors:  Alexey A Zeifman; Victor S Stroylov; Fedor N Novikov; Oleg V Stroganov; Alexandra L Zakharenko; Svetlana N Khodyreva; Olga I Lavrik; Ghermes G Chilov
Journal:  J Mol Model       Date:  2011-11-09       Impact factor: 1.810

2.  ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase.

Authors:  Yuan-Zhen Xiong; Pei-Yu Chen
Journal:  J Mol Model       Date:  2008-07-29       Impact factor: 1.810

3.  Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.

Authors:  Daniel Cappel; Steven L Dixon; Woody Sherman; Jianxin Duan
Journal:  J Comput Aided Mol Des       Date:  2014-11-19       Impact factor: 3.686

4.  Slow inhibition and conformation selective properties of extracellular signal-regulated kinase 1 and 2 inhibitors.

Authors:  Johannes Rudolph; Yao Xiao; Arthur Pardi; Natalie G Ahn
Journal:  Biochemistry       Date:  2014-12-04       Impact factor: 3.162

5.  Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation.

Authors:  Kuan-Wei Wu; Po-Chin Chen; Jun Wang; Ying-Chieh Sun
Journal:  J Comput Aided Mol Des       Date:  2012-09-18       Impact factor: 3.686

6.  (+)-2-(1-Hydroxyl-4-oxocyclohexyl) ethyl caffeate suppresses solar UV-induced skin carcinogenesis by targeting PI3K, ERK1/2, and p38.

Authors:  Do Young Lim; Mee-Hyun Lee; Seung Ho Shin; Hanyoung Chen; Joohyun Ryu; Lei Shan; Honglin Li; Ann M Bode; Wei-Dong Zhang; Zigang Dong
Journal:  Cancer Prev Res (Phila)       Date:  2014-05-20

7.  Structural insight into selectivity and resistance profiles of ROS1 tyrosine kinase inhibitors.

Authors:  Monika A Davare; Nadeem A Vellore; Jacob P Wagner; Christopher A Eide; James R Goodman; Alexander Drilon; Michael W Deininger; Thomas O'Hare; Brian J Druker
Journal:  Proc Natl Acad Sci U S A       Date:  2015-09-08       Impact factor: 11.205

8.  Structural modifications of (Z)-3-(2-aminoethyl)-5-(4-ethoxybenzylidene)thiazolidine-2,4-dione that improve selectivity for inhibiting the proliferation of melanoma cells containing active ERK signaling.

Authors:  Kwan-Young Jung; Ramin Samadani; Jay Chauhan; Kerrick Nevels; Jeremy L Yap; Jun Zhang; Shilpa Worlikar; Maryanna E Lanning; Lijia Chen; Mary Ensey; Sagar Shukla; Rosene Salmo; Geoffrey Heinzl; Caryn Gordon; Troy Dukes; Alexander D MacKerell; Paul Shapiro; Steven Fletcher
Journal:  Org Biomol Chem       Date:  2013-06-14       Impact factor: 3.876

9.  Structure-activity relationships and X-ray structures describing the selectivity of aminopyrazole inhibitors for c-Jun N-terminal kinase 3 (JNK3) over p38.

Authors:  Ted Kamenecka; Jeff Habel; Derek Duckett; Weimin Chen; Yuan Yuan Ling; Bozena Frackowiak; Rong Jiang; Youseung Shin; Xinyi Song; Philip LoGrasso
Journal:  J Biol Chem       Date:  2009-03-04       Impact factor: 5.157

10.  Using Caenorhabditis elegans as a model organism for evaluating extracellular signal-regulated kinase docking domain inhibitors.

Authors:  Fengming Chen; Alexander D Mackerell; Yuan Luo; Paul Shapiro
Journal:  J Cell Commun Signal       Date:  2008-12-23       Impact factor: 5.782
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