Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
27 02 2023
27 02 2023
Historique:
pubmed:
11
2
2023
medline:
3
3
2023
entrez:
10
2
2023
Statut:
ppublish
Résumé
Targeted covalent inhibitors hold promise for drug discovery, particularly for kinases. Targeting the catalytic lysine of epidermal growth factor receptor (EGFR) has attracted attention as a new strategy to overcome resistance due to the emergence of C797S mutation. Sulfonyl fluoride derivatives able to inhibit EGFR
Identifiants
pubmed: 36762429
doi: 10.1021/acs.jcim.2c01586
pmc: PMC9976278
doi:
Substances chimiques
ErbB Receptors
EC 2.7.10.1
sulfuryl fluoride
64B59K7U6Q
Lysine
K3Z4F929H6
Protein Kinase Inhibitors
0
EGFR protein, human
EC 2.7.10.1
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1301-1312Références
Biochem Pharmacol. 2021 Aug;190:114643
pubmed: 34097913
J Chem Inf Model. 2015 Mar 23;55(3):589-99
pubmed: 25658136
J Hematol Oncol. 2022 Jul 15;15(1):94
pubmed: 35840984
Proc Natl Acad Sci U S A. 2019 Sep 17;116(38):18808-18814
pubmed: 31484779
J Am Chem Soc. 2019 Sep 25;141(38):15092-15101
pubmed: 31476863
Chem Soc Rev. 2018 Jun 5;47(11):3816-3830
pubmed: 29620097
Chem Sci. 2020 Sep 4;11(36):9950-9961
pubmed: 34094257
J Phys Chem B. 2015 Jan 22;119(3):917-27
pubmed: 25132465
Acc Chem Res. 2006 Feb;39(2):73-81
pubmed: 16489726
J Med Chem. 2014 Oct 23;57(20):8249-67
pubmed: 25271963
Science. 1996 Feb 16;271(5251):997-9
pubmed: 8584939
J Comput Chem. 2004 Jul 15;25(9):1157-74
pubmed: 15116359
Chem Commun (Camb). 2010 Apr 14;46(14):2354-72
pubmed: 20309456
Nat Rev Cancer. 2005 May;5(5):341-54
pubmed: 15864276
J Am Chem Soc. 2016 Jun 15;138(23):7353-64
pubmed: 27191344
Acc Chem Res. 2004 May;37(5):297-303
pubmed: 15147170
Curr Opin Chem Biol. 2018 Jun;44:30-38
pubmed: 29857316
J Chem Inf Model. 2022 Jan 10;62(1):210-222
pubmed: 34932329
J Chem Phys. 2007 Feb 7;126(5):054103
pubmed: 17302470
Chem Sci. 2020 Nov 27;12(4):1433-1444
pubmed: 34163906
J Am Chem Soc. 2017 Jan 18;139(2):680-685
pubmed: 28051857
Oncogene. 2000 Dec 27;19(56):6550-65
pubmed: 11426640
J Chem Inf Model. 2020 Dec 28;60(12):6579-6594
pubmed: 33295760
Nat Med. 2015 Jun;21(6):560-2
pubmed: 25939061
Biochemistry. 2013 Apr 23;52(16):2708-28
pubmed: 23557014
Gene. 2006 Jan 17;366(1):2-16
pubmed: 16377102
J Med Chem. 2022 Jul 28;65(14):9662-9677
pubmed: 35838760
N Engl J Med. 2020 Jan 2;382(1):41-50
pubmed: 31751012
ACS Chem Biol. 2023 Feb 17;18(2):285-295
pubmed: 36649130
J Am Chem Soc. 2019 Apr 24;141(16):6553-6560
pubmed: 30945531
Angew Chem Int Ed Engl. 2017 Nov 27;56(48):15200-15209
pubmed: 28853194
Eur J Med Chem. 2021 Dec 5;225:113786
pubmed: 34464874
Chem Sci. 2018 Feb 12;9(10):2740-2749
pubmed: 29732058
PLoS One. 2012;7(2):e32397
pubmed: 22389698
Proteins. 2004 May 15;55(3):620-34
pubmed: 15103626
Bioinformatics. 2015 Dec 1;31(23):3853-5
pubmed: 26231428
J Chem Inf Model. 2022 Jun 13;62(11):2771-2787
pubmed: 35580195
Angew Chem Int Ed Engl. 2009;48(7):1198-229
pubmed: 19173328
J Mol Model. 2007 Dec;13(12):1173-213
pubmed: 17828561
Methods Mol Biol. 2020;2114:307-337
pubmed: 32016901
Annu Rev Biochem. 2019 Jun 20;88:365-381
pubmed: 30633551
Angew Chem Int Ed Engl. 2014 Sep 1;53(36):9430-48
pubmed: 25112519
J Phys Chem A. 2009 Jun 25;113(25):7073-9
pubmed: 19480432
J Med Chem. 2020 Apr 23;63(8):4293-4305
pubmed: 32243152
RSC Med Chem. 2020 Jan 6;11(1):10-17
pubmed: 33479601
ACS Infect Dis. 2022 Aug 12;8(8):1521-1532
pubmed: 35877936
Br J Cancer. 2019 Oct;121(9):725-737
pubmed: 31564718
J Am Chem Soc. 2021 Mar 17;143(10):3753-3763
pubmed: 33630577
ACS Med Chem Lett. 2018 Jul 23;9(8):779-782
pubmed: 30128066
Org Biomol Chem. 2017 Nov 22;15(45):9685-9695
pubmed: 29119993
J Chem Theory Comput. 2011 Feb 8;7(2):525-37
pubmed: 26596171
J Comput Chem. 2003 Dec;24(16):1999-2012
pubmed: 14531054
J Med Chem. 2019 Jun 27;62(12):5673-5724
pubmed: 30565923
Eur J Med Chem. 2021 Jan 15;210:112995
pubmed: 33243531