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Items: 19


4,6-Diaminopyrimidines as Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors.

Philp J, Lawhorn BG, Graves AP, Shewchuk L, Rivera KL, Jolivette LJ, Holt DA, Gatto GJ Jr, Kallander LS.

J Med Chem. 2018 Apr 12;61(7):3076-3088. doi: 10.1021/acs.jmedchem.8b00125. Epub 2018 Mar 21.


A High-Throughput Dose-Response Cellular Thermal Shift Assay for Rapid Screening of Drug Target Engagement in Living Cells, Exemplified Using SMYD3 and IDO1.

McNulty DE, Bonnette WG, Qi H, Wang L, Ho TF, Waszkiewicz A, Kallal LA, Nagarajan RP, Stern M, Quinn AM, Creasy CL, Su DS, Graves AP, Annan RS, Sweitzer SM, Holbert MA.

SLAS Discov. 2018 Jan;23(1):34-46. doi: 10.1177/2472555217732014. Epub 2017 Sep 28.


A Perspective on Water Site Prediction Methods for Structure Based Drug Design.

Graves AP, Wall ID, Edge CM, Woolven JM, Cui G, Le Gall A, Hong X, Raha K, Manas ES.

Curr Top Med Chem. 2017;17(23):2599-2616. doi: 10.2174/1568026617666170427095035. Review.


Substituent Effects on Drug-Receptor H-bond Interactions: Correlations Useful for the Design of Kinase Inhibitors.

Lawhorn BG, Philp J, Graves AP, Holt DA, Gatto GJ Jr, Kallander LS.

J Med Chem. 2016 Dec 8;59(23):10629-10641. Epub 2016 Nov 22.


GSK114: A selective inhibitor for elucidating the biological role of TNNI3K.

Lawhorn BG, Philp J, Graves AP, Shewchuk L, Holt DA, Gatto GJ Jr, Kallander LS.

Bioorg Med Chem Lett. 2016 Jul 15;26(14):3355-3358. doi: 10.1016/j.bmcl.2016.05.033. Epub 2016 May 14.


Structure-Based Design of a Novel SMYD3 Inhibitor that Bridges the SAM-and MEKK2-Binding Pockets.

Van Aller GS, Graves AP, Elkins PA, Bonnette WG, McDevitt PJ, Zappacosta F, Annan RS, Dean TW, Su DS, Carpenter CL, Mohammad HP, Kruger RG.

Structure. 2016 May 3;24(5):774-781. doi: 10.1016/j.str.2016.03.010. Epub 2016 Apr 7.


HLA-B*57:01 Confers Susceptibility to Pazopanib-Associated Liver Injury in Patients with Cancer.

Xu CF, Johnson T, Wang X, Carpenter C, Graves AP, Warren L, Xue Z, King KS, Fraser DJ, Stinnett S, Briley LP, Mitrica I, Spraggs CF, Nelson MR, Tada H, du Bois A, Powles T, Kaplowitz N, Pandite LN.

Clin Cancer Res. 2016 Mar 15;22(6):1371-7. doi: 10.1158/1078-0432.CCR-15-2044. Epub 2015 Nov 6.


Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).

Lawhorn BG, Philp J, Zhao Y, Louer C, Hammond M, Cheung M, Fries H, Graves AP, Shewchuk L, Wang L, Cottom JE, Qi H, Zhao H, Totoritis R, Zhang G, Schwartz B, Li H, Sweitzer S, Holt DA, Gatto GJ Jr, Kallander LS.

J Med Chem. 2015 Sep 24;58(18):7431-48. doi: 10.1021/acs.jmedchem.5b00931. Epub 2015 Sep 10.


A687V EZH2 is a driver of histone H3 lysine 27 (H3K27) hypertrimethylation.

Ott HM, Graves AP, Pappalardi MB, Huddleston M, Halsey WS, Hughes AM, Groy A, Dul E, Jiang Y, Bai Y, Annan R, Verma SK, Knight SD, Kruger RG, Dhanak D, Schwartz B, Tummino PJ, Creasy CL, McCabe MT.

Mol Cancer Ther. 2014 Dec;13(12):3062-73. doi: 10.1158/1535-7163.MCT-13-0876. Epub 2014 Sep 24.


Inhibition of the cardiomyocyte-specific kinase TNNI3K limits oxidative stress, injury, and adverse remodeling in the ischemic heart.

Vagnozzi RJ, Gatto GJ Jr, Kallander LS, Hoffman NE, Mallilankaraman K, Ballard VL, Lawhorn BG, Stoy P, Philp J, Graves AP, Naito Y, Lepore JJ, Gao E, Madesh M, Force T.

Sci Transl Med. 2013 Oct 16;5(207):207ra141. doi: 10.1126/scitranslmed.3006479.


Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2.

Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH.

ACS Med Chem Lett. 2012 Oct 19;3(12):1091-6. doi: 10.1021/ml3003346. eCollection 2012 Dec 13.


EZH2 inhibition as a therapeutic strategy for lymphoma with EZH2-activating mutations.

McCabe MT, Ott HM, Ganji G, Korenchuk S, Thompson C, Van Aller GS, Liu Y, Graves AP, Della Pietra A 3rd, Diaz E, LaFrance LV, Mellinger M, Duquenne C, Tian X, Kruger RG, McHugh CF, Brandt M, Miller WH, Dhanak D, Verma SK, Tummino PJ, Creasy CL.

Nature. 2012 Dec 6;492(7427):108-12. doi: 10.1038/nature11606. Epub 2012 Oct 10.


Perspectives on the discovery of small-molecule modulators for epigenetic processes.

Lu Q, Quinn AM, Patel MP, Semus SF, Graves AP, Bandyopadhyay D, Pope AJ, Thrall SH.

J Biomol Screen. 2012 Jun;17(5):555-71. doi: 10.1177/1087057112437763. Epub 2012 Mar 5. Review.


Mutation of A677 in histone methyltransferase EZH2 in human B-cell lymphoma promotes hypertrimethylation of histone H3 on lysine 27 (H3K27).

McCabe MT, Graves AP, Ganji G, Diaz E, Halsey WS, Jiang Y, Smitheman KN, Ott HM, Pappalardi MB, Allen KE, Chen SB, Della Pietra A 3rd, Dul E, Hughes AM, Gilbert SA, Thrall SH, Tummino PJ, Kruger RG, Brandt M, Schwartz B, Creasy CL.

Proc Natl Acad Sci U S A. 2012 Feb 21;109(8):2989-94. doi: 10.1073/pnas.1116418109. Epub 2012 Feb 8.


Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.

Boyce SE, Mobley DL, Rocklin GJ, Graves AP, Dill KA, Shoichet BK.

J Mol Biol. 2009 Dec 11;394(4):747-63. doi: 10.1016/j.jmb.2009.09.049. Epub 2009 Sep 24.


Rescoring docking hit lists for model cavity sites: predictions and experimental testing.

Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK.

J Mol Biol. 2008 Mar 28;377(3):914-34. doi: 10.1016/j.jmb.2008.01.049. Epub 2008 Jan 30.


Predicting absolute ligand binding free energies to a simple model site.

Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA.

J Mol Biol. 2007 Aug 24;371(4):1118-34. Epub 2007 Jun 8.


Decoys for docking.

Graves AP, Brenk R, Shoichet BK.

J Med Chem. 2005 Jun 2;48(11):3714-28.


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