Document Detail


Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping.
MedLine Citation:
PMID:  21775139     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The ERK pathway is a well-known therapeutic target of cancer treatment with great advantage of selectivity between normal cells and cancer cells, and the number of direct ERK kinase inhibitors is quite limited considering large number of available ERK structure from PDB. Therefore, we tried to combine 3D-QSAR with side-chain hopping in an attempt to produce novel structures as ERK inhibitors. The predictive models with q(2) value of 0.867, r(2) value of 0.991 in CoMFA and q(2) value of 0.628, r(2) value of 0.950 in CoMSIA were used to select effective compounds from new library generated from side-chain hopping by CombiGlide.
Authors:
Mi-Hyun Kim; Jae Yoon Chung; Jae-Sang Ryu; Jung-Mi Hah
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-6-23
Journal Detail:
Title:  Bioorganic & medicinal chemistry letters     Volume:  -     ISSN:  1464-3405     ISO Abbreviation:  -     Publication Date:  2011 Jun 
Date Detail:
Created Date:  2011-7-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9107377     Medline TA:  Bioorg Med Chem Lett     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2011 Elsevier Ltd. All rights reserved.
Affiliation:
Department of Pharmacy, College of Pharmacy, Hanyang University, 55 Hanyangdaehak-ro, Sangnok-gu, Ansan Kyeonggi-do 426-791, Republic of Korea.
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