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Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Hylsová M, Carbain B, Fanfrlík J, Musilová L, Haldar S, Köprülüoğlu C, Ajani H, Brahmkshatriya PS, Jorda R, Kryštof V, Hobza P, Echalier A, Paruch K, Lepšík M. Hylsová M, et al. Among authors: echalier a. Eur J Med Chem. 2017 Jan 27;126:1118-1128. doi: 10.1016/j.ejmech.2016.12.023. Epub 2016 Dec 11. Eur J Med Chem. 2017. PMID: 28039837
8-Substituted O(6)-cyclohexylmethylguanine CDK2 inhibitors: using structure-based inhibitor design to optimize an alternative binding mode.
Carbain B, Paterson DJ, Anscombe E, Campbell AJ, Cano C, Echalier A, Endicott JA, Golding BT, Haggerty K, Hardcastle IR, Jewsbury PJ, Newell DR, Noble ME, Roche C, Wang LZ, Griffin RJ. Carbain B, et al. Among authors: echalier a. J Med Chem. 2014 Jan 9;57(1):56-70. doi: 10.1021/jm401555v. Epub 2013 Dec 23. J Med Chem. 2014. PMID: 24304238
Meriolins (3-(pyrimidin-4-yl)-7-azaindoles): synthesis, kinase inhibitory activity, cellular effects, and structure of a CDK2/cyclin A/meriolin complex.
Echalier A, Bettayeb K, Ferandin Y, Lozach O, Clément M, Valette A, Liger F, Marquet B, Morris JC, Endicott JA, Joseph B, Meijer L. Echalier A, et al. J Med Chem. 2008 Feb 28;51(4):737-51. doi: 10.1021/jm700940h. Epub 2008 Jan 31. J Med Chem. 2008. PMID: 18232649
M.; Marionneau-Lambert, S.; Ferandin, Y.; Lozach, O.; Morris, J.; Mateo-Lozano, S.; Druckes, P.; Schachtele, C.; Kubbutat, M.; Liger, F.; Marquet, B.; Joseph, B.; Echalier, A.; Endicott, J.; Notario, V.; Meijer, L. Cancer Res. 2007, 67, 8325-8334) in complex with CD …
M.; Marionneau-Lambert, S.; Ferandin, Y.; Lozach, O.; Morris, J.; Mateo-Lozano, S.; Druckes, P.; Schachtele, C.; Kubbutat, M.; Liger, F.; Ma …
Meriolins, a new class of cell death inducing kinase inhibitors with enhanced selectivity for cyclin-dependent kinases.
Bettayeb K, Tirado OM, Marionneau-Lambot S, Ferandin Y, Lozach O, Morris JC, Mateo-Lozano S, Drueckes P, Schächtele C, Kubbutat MH, Liger F, Marquet B, Joseph B, Echalier A, Endicott JA, Notario V, Meijer L. Bettayeb K, et al. Among authors: echalier a. Cancer Res. 2007 Sep 1;67(17):8325-34. doi: 10.1158/0008-5472.CAN-07-1826. Cancer Res. 2007. PMID: 17804748
28 results