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Items: 19

1.

Beyond Traditional Structure-Based Drug Design: The Role of Iron Complexation, Strain, and Water in the Binding of Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylase 2.

Bembenek SD, Venkatesan H, Peltier HM, Rosen MD, Barrett TD, Kanelakis KC, Palomino HL, Brondstetter TI, Mirzadegan T, Rabinowitz MH.

ACS Omega. 2019 Apr 30;4(4):6703-6708. doi: 10.1021/acsomega.9b00199. Epub 2019 Apr 12.

2.

Discovery, Optimization, and Evaluation of Potent and Highly Selective PI3Kγ-PI3Kδ Dual Inhibitors.

Jia H, Dai G, Su W, Xiao K, Weng J, Zhang Z, Wang Q, Yuan T, Shi F, Zhang Z, Chen W, Sai Y, Wang J, Li X, Cai Y, Yu J, Ren P, Venable J, Rao T, Edwards JP, Bembenek SD.

J Med Chem. 2019 May 23;62(10):4936-4948. doi: 10.1021/acs.jmedchem.8b02014. Epub 2019 May 8.

PMID:
31033293
3.

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Gaieb Z, Parks CD, Chiu M, Yang H, Shao C, Walters WP, Lambert MH, Nevins N, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK.

J Comput Aided Mol Des. 2019 Jan;33(1):1-18. doi: 10.1007/s10822-018-0180-4. Epub 2019 Jan 10.

PMID:
30632055
4.

Determination of a Focused Mini Kinase Panel for Early Identification of Selective Kinase Inhibitors.

Bembenek SD, Hirst G, Mirzadegan T.

J Chem Inf Model. 2018 Jul 23;58(7):1434-1440. doi: 10.1021/acs.jcim.8b00222. Epub 2018 Jun 22.

PMID:
29792797
5.

A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ.

Damm-Ganamet KL, Bembenek SD, Venable JW, Castro GG, Mangelschots L, Peeters DC, Mcallister HM, Edwards JP, Disepio D, Mirzadegan T.

J Med Chem. 2016 May 12;59(9):4302-13. doi: 10.1021/acs.jmedchem.5b01974. Epub 2016 Apr 28.

PMID:
27043133
6.

Pharmacological characterization of 1-(5-chloro-6-(trifluoromethoxy)-1H-benzoimidazol-2-yl)-1H-pyrazole-4-carboxylic acid (JNJ-42041935), a potent and selective hypoxia-inducible factor prolyl hydroxylase inhibitor.

Barrett TD, Palomino HL, Brondstetter TI, Kanelakis KC, Wu X, Haug PV, Yan W, Young A, Hua H, Hart JC, Tran DT, Venkatesan H, Rosen MD, Peltier HM, Sepassi K, Rizzolio MC, Bembenek SD, Mirzadegan T, Rabinowitz MH, Shankley NP.

Mol Pharmacol. 2011 Jun;79(6):910-20. doi: 10.1124/mol.110.070508. Epub 2011 Mar 3.

PMID:
21372172
7.

Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.

Rosen MD, Venkatesan H, Peltier HM, Bembenek SD, Kanelakis KC, Zhao LX, Leonard BE, Hocutt FM, Wu X, Palomino HL, Brondstetter TI, Haugh PV, Cagnon L, Yan W, Liotta LA, Young A, Mirzadegan T, Shankley NP, Barrett TD, Rabinowitz MH.

ACS Med Chem Lett. 2010 Oct 5;1(9):526-9. doi: 10.1021/ml100198y. eCollection 2010 Dec 9.

8.

Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors.

Ameriks MK, Bembenek SD, Burdett MT, Choong IC, Edwards JP, Gebauer D, Gu Y, Karlsson L, Purkey HE, Staker BL, Sun S, Thurmond RL, Zhu J.

Bioorg Med Chem Lett. 2010 Jul 15;20(14):4060-4. doi: 10.1016/j.bmcl.2010.05.086. Epub 2010 May 25.

PMID:
20541404
9.

Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.

Ameriks MK, Axe FU, Bembenek SD, Edwards JP, Gu Y, Karlsson L, Randal M, Sun S, Thurmond RL, Zhu J.

Bioorg Med Chem Lett. 2009 Nov 1;19(21):6131-4. doi: 10.1016/j.bmcl.2009.09.014. Epub 2009 Sep 10.

PMID:
19773165
10.

Ligand efficiency and fragment-based drug discovery.

Bembenek SD, Tounge BA, Reynolds CH.

Drug Discov Today. 2009 Mar;14(5-6):278-83. doi: 10.1016/j.drudis.2008.11.007. Epub 2008 Dec 30. Review.

PMID:
19073276
11.

Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity.

Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.

J Med Chem. 2008 Jul 24;51(14):4150-69. doi: 10.1021/jm701575k. Epub 2008 Jun 28.

PMID:
18588282
12.

Dual binding site inhibitors of B-RAF kinase.

Wolin RL, Bembenek SD, Wei J, Crawford S, Lundeen K, Brunmark A, Karlsson L, Edwards JP, Blevitt JM.

Bioorg Med Chem Lett. 2008 May 1;18(9):2825-9. doi: 10.1016/j.bmcl.2008.04.002. Epub 2008 Apr 4.

PMID:
18434146
13.

Ligand binding efficiency: trends, physical basis, and implications.

Reynolds CH, Tounge BA, Bembenek SD.

J Med Chem. 2008 Apr 24;51(8):2432-8. doi: 10.1021/jm701255b. Epub 2008 Apr 2.

PMID:
18380424
14.

Lead identification of acetylcholinesterase inhibitors-histamine H3 receptor antagonists from molecular modeling.

Bembenek SD, Keith JM, Letavic MA, Apodaca R, Barbier AJ, Dvorak L, Aluisio L, Miller KL, Lovenberg TW, Carruthers NI.

Bioorg Med Chem. 2008 Mar 15;16(6):2968-73. doi: 10.1016/j.bmc.2007.12.048. Epub 2007 Dec 25.

PMID:
18249544
15.

The role of molecular size in ligand efficiency.

Reynolds CH, Bembenek SD, Tounge BA.

Bioorg Med Chem Lett. 2007 Aug 1;17(15):4258-61. Epub 2007 May 17.

PMID:
17532632
16.
17.

Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore.

Axe FU, Bembenek SD, Szalma S.

J Mol Graph Model. 2006 May;24(6):456-64. Epub 2005 Dec 28.

PMID:
16386444
18.

A Web-based chemoinformatics system for drug discovery.

Bembenek SD, Tounge BA, Coats SJ, Reynolds CH.

Methods Mol Biol. 2004;275:65-84.

PMID:
15141110
19.

Instantaneous normal modes and the glass transition.

Bembenek SD, Laird BB.

Phys Rev Lett. 1995 Feb 6;74(6):936-939. No abstract available.

PMID:
10058886

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