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Items: 1 to 20 of 123

1.

Rapid identification of ligand-binding sites by using an assignment-free NMR approach.

Kodama Y, Takeuchi K, Shimba N, Ishikawa K, Suzuki E, Shimada I, Takahashi H.

J Med Chem. 2013 Nov 27;56(22):9342-50. doi: 10.1021/jm4014357. Epub 2013 Nov 13.

PMID:
24171460
2.

Insights from free-energy calculations: protein conformational equilibrium, driving forces, and ligand-binding modes.

Huang YM, Chen W, Potter MJ, Chang CE.

Biophys J. 2012 Jul 18;103(2):342-51. doi: 10.1016/j.bpj.2012.05.046. Epub 2012 Jul 17.

3.

The discovery of novel protein kinase inhibitors by using fragment-based high-throughput x-ray crystallography.

Gill A, Cleasby A, Jhoti H.

Chembiochem. 2005 Mar;6(3):506-12. Review.

PMID:
15696598
4.

Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases.

Comess KM, Sun C, Abad-Zapatero C, Goedken ER, Gum RJ, Borhani DW, Argiriadi M, Groebe DR, Jia Y, Clampit JE, Haasch DL, Smith HT, Wang S, Song D, Coen ML, Cloutier TE, Tang H, Cheng X, Quinn C, Liu B, Xin Z, Liu G, Fry EH, Stoll V, Ng TI, Banach D, Marcotte D, Burns DJ, Calderwood DJ, Hajduk PJ.

ACS Chem Biol. 2011 Mar 18;6(3):234-44. doi: 10.1021/cb1002619. Epub 2011 Jan 20.

PMID:
21090814
5.

Dynamics in the p38alpha MAP kinase-SB203580 complex observed by liquid-state NMR spectroscopy.

Honndorf VS, Coudevylle N, Laufer S, Becker S, Griesinger C.

Angew Chem Int Ed Engl. 2008;47(19):3548-51. doi: 10.1002/anie.200705614. No abstract available.

PMID:
18389508
6.

Fluorescence polarization binding assay to develop inhibitors of inactive p38alpha mitogen-activated protein kinase.

Munoz L, Selig R, Yeung YT, Peifer C, Hauser D, Laufer S.

Anal Biochem. 2010 Jun 1;401(1):125-33. doi: 10.1016/j.ab.2010.02.016. Epub 2010 Feb 20.

PMID:
20175985
7.

Tetra-substituted pyridinylimidazoles as dual inhibitors of p38α mitogen-activated protein kinase and c-Jun N-terminal kinase 3 for potential treatment of neurodegenerative diseases.

Muth F, Günther M, Bauer SM, Döring E, Fischer S, Maier J, Drückes P, Köppler J, Trappe J, Rothbauer U, Koch P, Laufer SA.

J Med Chem. 2015 Jan 8;58(1):443-56. doi: 10.1021/jm501557a. Epub 2014 Dec 5. Erratum in: J Med Chem. 2015 Mar 12;58(5):2567.

PMID:
25475894
8.

Molecular dynamics simulation and free energy calculation studies of the binding mechanism of allosteric inhibitors with p38α MAP kinase.

Yang Y, Shen Y, Liu H, Yao X.

J Chem Inf Model. 2011 Dec 27;51(12):3235-46. doi: 10.1021/ci200159g. Epub 2011 Nov 18.

PMID:
22097958
9.

Structure-based virtual screening approach to the discovery of p38 MAP kinase inhibitors.

Choi H, Park HJ, Shin JC, Ko HS, Lee JK, Lee S, Park H, Hong S.

Bioorg Med Chem Lett. 2012 Mar 15;22(6):2195-9. doi: 10.1016/j.bmcl.2012.01.104. Epub 2012 Feb 2.

PMID:
22342625
10.

Modeling the binding affinity of p38α MAP kinase inhibitors by partial least squares regression.

Basant N, Durante C, Cocchi M, Menziani MC.

Chem Biol Drug Des. 2012 Sep;80(3):455-70. doi: 10.1111/j.1747-0285.2012.01419.x. Epub 2012 Jun 28.

PMID:
22642504
11.

Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38α kinase.

Getlik M, Simard JR, Termathe M, Grütter C, Rabiller M, van Otterlo WA, Rauh D.

PLoS One. 2012;7(7):e39713. doi: 10.1371/journal.pone.0039713. Epub 2012 Jul 2.

12.

High-throughput screening to identify inhibitors which stabilize inactive kinase conformations in p38alpha.

Simard JR, Grütter C, Pawar V, Aust B, Wolf A, Rabiller M, Wulfert S, Robubi A, Klüter S, Ottmann C, Rauh D.

J Am Chem Soc. 2009 Dec 30;131(51):18478-88. doi: 10.1021/ja907795q.

PMID:
19950957
13.

Structural basis for the high-affinity binding of pyrrolotriazine inhibitors of p38 MAP kinase.

Sack JS, Kish KF, Pokross M, Xie D, Duke GJ, Tredup JA, Kiefer SE, Newitt JA.

Acta Crystallogr D Biol Crystallogr. 2008 Jul;D64(Pt 7):705-10. doi: 10.1107/S0907444908010032. Epub 2008 Jun 18.

PMID:
18566506
14.

Discovery and characterization of MAPK-activated protein kinase-2 prevention of activation inhibitors.

Cumming JG, Debreczeni JÉ, Edfeldt F, Evertsson E, Harrison M, Holdgate GA, James MJ, Lamont SG, Oldham K, Sullivan JE, Wells SL.

J Med Chem. 2015 Jan 8;58(1):278-93. doi: 10.1021/jm501038s. Epub 2014 Oct 9.

PMID:
25255283
15.

Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors.

Pearlstein RA, Sherman W, Abel R.

Proteins. 2013 Sep;81(9):1509-26. doi: 10.1002/prot.24276. Epub 2013 Jul 2.

PMID:
23468227
16.

Biological evaluation and structural determinants of p38α mitogen-activated-protein kinase and c-Jun-N-terminal kinase 3 inhibition by flavonoids.

Goettert M, Schattel V, Koch P, Merfort I, Laufer S.

Chembiochem. 2010 Dec 10;11(18):2579-88. doi: 10.1002/cbic.201000487.

PMID:
21108268
17.

The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay.

Tecle H, Feru F, Liu H, Kuhn C, Rennie G, Morris M, Shao J, Cheng AC, Gikunju D, Miret J, Coli R, Xi SH, Clugston SL, Low S, Kazmirski S, Ding YH, Cao Q, Johnson TL, Deshmukh GD, DiNitto JP, Wu JC, English JM.

Chem Biol Drug Des. 2009 Dec;74(6):547-59. doi: 10.1111/j.1747-0285.2009.00884.x. Epub 2009 Oct 20.

PMID:
19843080
18.

p38α MAPK and Type I Inhibitors: Binding Site Analysis and Use of Target Ensembles in Virtual Screening.

Astolfi A, Iraci N, Sabatini S, Barreca ML, Cecchetti V.

Molecules. 2015 Aug 31;20(9):15842-61. doi: 10.3390/molecules200915842.

19.

The identification of novel p38α isoform selective kinase inhibitors having an unprecedented p38α binding mode.

Wrobleski ST, Lin S, Dhar TG, Dyckman AJ, Li T, Pitt S, Zhang R, Fan Y, Doweyko AM, Tokarski JS, Kish KF, Kiefer SE, Sack JS, Newitt JA, Witmer MR, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K.

Bioorg Med Chem Lett. 2013 Jul 15;23(14):4120-6. doi: 10.1016/j.bmcl.2013.05.047. Epub 2013 May 23.

PMID:
23746475
20.

Kinase crystal identification and ATP-competitive inhibitor screening using the fluorescent ligand SKF86002.

Parker LJ, Taruya S, Tsuganezawa K, Ogawa N, Mikuni J, Honda K, Tomabechi Y, Handa N, Shirouzu M, Yokoyama S, Tanaka A.

Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):392-404. doi: 10.1107/S1399004713028654. Epub 2014 Jan 29.

PMID:
24531473
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