Jonathan B Baell

Jonathan B Baell

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Jonathan B Baell

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Action plan for hit identification (APHID): KAT6A as a case study.

Future Med Chem 2020 Mar 17;12(5):423-437. Epub 2020 Feb 17.

School of Pharmaceutical Sciences, Nanjing Tech University, Number 30 South Puzhu Road, Nanjing, 211816, PR China.

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http://dx.doi.org/10.4155/fmc-2019-0212DOI Listing
March 2020

Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.

J Med Chem 2020 Mar 16;63(6):2894-2914. Epub 2020 Mar 16.

School of Pharmaceutical Sciences, Nanjing Tech University, Nanjing 211816, People's Republic of China.

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http://dx.doi.org/10.1021/acs.jmedchem.9b01391DOI Listing
March 2020

A Reusable CNT-Supported Single-Atom Iron Catalyst for the Highly Efficient Synthesis of C-N Bonds.

Chemistry 2020 Feb 13. Epub 2020 Feb 13.

School of Pharmaceutical Sciences, Nanjing Tech University, Nanjing, 211816, China.

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http://dx.doi.org/10.1002/chem.201905468DOI Listing
February 2020

Novel 1-Methyl-1 H-pyrazole-5-carboxamide Derivatives with Potent Anthelmintic Activity.

J Med Chem 2019 04 28;62(7):3367-3380. Epub 2019 Mar 28.

School of Pharmaceutical Sciences , Nanjing Tech University , No. 30 South Puzhu Road , Nanjing 211816 , P. R. China.

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http://dx.doi.org/10.1021/acs.jmedchem.8b01790DOI Listing
April 2019

Contemporary Anti-Ebola Drug Discovery Approaches and Platforms.

ACS Infect Dis 2019 01 20;5(1):35-48. Epub 2018 Dec 20.

Department of Pharmacology and Therapeutics, School of Biomedical Sciences, Faculty of Medicine, Dentistry and Health Sciences , The University of Melbourne , Parkville , Victoria 3010 , Australia.

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http://pubs.acs.org/doi/10.1021/acsinfecdis.8b00285
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http://dx.doi.org/10.1021/acsinfecdis.8b00285DOI Listing
January 2019

Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example.

J Med Chem 2018 09 10;61(17):7448-7470. Epub 2018 May 10.

Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia.

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http://dx.doi.org/10.1021/acs.jmedchem.8b00318DOI Listing
September 2018

1,2,4-Oxadiazole antimicrobials act synergistically with daptomycin and display rapid kill kinetics against MDR Enterococcus faecium.

J Antimicrob Chemother 2018 06;73(6):1562-1569

Antimicrobial Reference and Research Unit, Microbiological Diagnostic Unit Public Health Laboratory, Department of Microbiology & Immunology, Doherty Institute, The University of Melbourne, Melbourne, Australia.

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http://dx.doi.org/10.1093/jac/dky064DOI Listing
June 2018

Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK α2β2γ1 by the Glucose Importagog SC4.

Cell Chem Biol 2018 06 12;25(6):728-737.e9. Epub 2018 Apr 12.

Metabolic Signalling Laboratory, St. Vincent's Institute of Medical Research, University of Melbourne, Fitzroy, VIC 3065, Australia; Mary MacKillop Institute for Health Research, Australian Catholic University, Melbourne, VIC 3000, Australia. Electronic address:

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http://dx.doi.org/10.1016/j.chembiol.2018.03.008DOI Listing
June 2018

Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017-Utility and Limitations.

ACS Chem Biol 2018 01 26;13(1):36-44. Epub 2017 Dec 26.

Computational Chemistry, Oncology, IMED Biotech Unit, AstraZeneca , Unit 310, Cambridge Science Park, Milton Road, Cambridge CB4 0WG, United Kingdom.

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http://dx.doi.org/10.1021/acschembio.7b00903DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5778390PMC
January 2018

Truncated Latrunculins as Actin Inhibitors Targeting Plasmodium falciparum Motility and Host Cell Invasion.

J Med Chem 2016 12 2;59(24):10994-11005. Epub 2016 Dec 2.

Monash Institute of Pharmaceutical Sciences, Monash University , Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/acs.jmedchem.6b01109DOI Listing
December 2016

New synthetic approaches towards analogues of bedaquiline.

Org Biomol Chem 2016 Oct;14(40):9622-9628

Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1039/c6ob01893aDOI Listing
October 2016

Histone acetyltransferase inhibitors: where art thou?

Future Med Chem 2016 09 24;8(13):1525-8. Epub 2016 Aug 24.

School of Pharmaceutical Science, Nanjing Tech University, Nanjing, 211816, China.

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http://dx.doi.org/10.4155/fmc-2016-0151DOI Listing
September 2016

Selective inhibition of apicoplast tryptophanyl-tRNA synthetase causes delayed death in Plasmodium falciparum.

Sci Rep 2016 06 9;6:27531. Epub 2016 Jun 9.

Department of Biochemistry and Molecular Biology, Bio21 Molecular Science and Biotechnology Institute, The University of Melbourne, Victoria 3010, Australia.

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http://dx.doi.org/10.1038/srep27531DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4899734PMC
June 2016

Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS).

Authors:
Jonathan B Baell

J Nat Prod 2016 Mar 22;79(3):616-28. Epub 2016 Feb 22.

Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus) , 381 Royal Parade, Parkville, Victoria 3084, Australia.

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http://dx.doi.org/10.1021/acs.jnatprod.5b00947DOI Listing
March 2016

Redox-stable cyclic peptide inhibitors of the SPSB2-iNOS interaction.

FEBS Lett 2016 Mar 6;590(6):696-704. Epub 2016 Mar 6.

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Vic., Australia.

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http://dx.doi.org/10.1002/1873-3468.12115DOI Listing
March 2016

6-Arylpyrazine-2-carboxamides: A New Core for Trypanosoma brucei Inhibitors.

J Med Chem 2015 Sep 30;58(17):6753-65. Epub 2015 Aug 30.

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus) , 381 Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/acs.jmedchem.5b00438DOI Listing
September 2015

FAF-Drugs3: a web server for compound property calculation and chemical library design.

Nucleic Acids Res 2015 Jul 16;43(W1):W200-7. Epub 2015 Apr 16.

Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, Paris 75013, France Inserm U973, Molécules Thérapeutiques In Silico, Paris 75013, France

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http://dx.doi.org/10.1093/nar/gkv353DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4489254PMC
July 2015

Screening-based translation of public research encounters painful problems.

Authors:
Jonathan B Baell

ACS Med Chem Lett 2015 Mar 9;6(3):229-34. Epub 2015 Feb 9.

Monash Institute of Pharmaceutical Sciences, Monash University , Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/acsmedchemlett.5b00032DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4416424PMC
March 2015

Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold.

J Med Chem 2015 Feb 16;58(3):1205-14. Epub 2015 Jan 16.

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University , Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/jm501402xDOI Listing
February 2015

19F NMR as a probe of ligand interactions with the iNOS binding site of SPRY domain-containing SOCS box protein 2.

Chem Biol Drug Des 2014 Nov 5;84(5):616-25. Epub 2014 Jun 5.

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria, 3052, Australia.

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http://dx.doi.org/10.1111/cbdd.12355DOI Listing
November 2014

Pyridyl benzamides as a novel class of potent inhibitors for the kinetoplastid Trypanosoma brucei.

J Med Chem 2014 Aug 17;57(15):6393-402. Epub 2014 Jul 17.

Medicinal Chemistry, ‡Centre for Drug Candidate Optimisation, and §Drug Delivery, Disposition and Dynamics, Monash Institute of Pharmaceutical Sciences, Monash University , Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/jm500191uDOI Listing
August 2014

De-novo designed library of benzoylureas as inhibitors of BCL-XL: synthesis, structural and biochemical characterization.

J Med Chem 2014 Feb 5;57(4):1323-43. Epub 2014 Feb 5.

The Walter and Eliza Hall Institute of Medical Research , 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/jm401948bDOI Listing
February 2014

Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs.

Nature 2013 Nov 13;503(7475):295-9. Epub 2013 Oct 13.

1] D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA [2].

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http://dx.doi.org/10.1038/nature12595DOI Listing
November 2013

Drug discovery and human African trypanosomiasis: a disease less neglected?

Future Med Chem 2013 Oct;5(15):1801-41

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus), 381 Royal Parade, Parkville, VIC 3052, Australia.

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http://dx.doi.org/10.4155/fmc.13.162DOI Listing
October 2013

De novo design and synthesis of a μ-conotoxin KIIIA peptidomimetic.

Bioorg Med Chem Lett 2013 Sep 6;23(17):4892-5. Epub 2013 Jul 6.

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, VIC 3052, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2013.06.086DOI Listing
September 2013

Novel conjugated quinoline-indoles compromise Plasmodium falciparum mitochondrial function and show promising antimalarial activity.

J Med Chem 2013 Aug 26;56(15):6200-15. Epub 2013 Jul 26.

Department of Biochemistry and Molecular Biology, The University of Melbourne, Melbourne VIC 3010, Australia.

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http://dx.doi.org/10.1021/jm400656sDOI Listing
August 2013

Strategies for the development of conotoxins as new therapeutic leads.

Mar Drugs 2013 Jun 28;11(7):2293-313. Epub 2013 Jun 28.

Monash Institute of Pharmaceutical Science, Monash University, 381 Royal Parade, Parkville 3052, Australia.

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http://dx.doi.org/10.3390/md11072293DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3736424PMC
June 2013

Identification of compounds with anti-proliferative activity against Trypanosoma brucei brucei strain 427 by a whole cell viability based HTS campaign.

PLoS Negl Trop Dis 2012 29;6(11):e1896. Epub 2012 Nov 29.

Discovery Biology, Eskitis Institute for Cell and Molecular Therapies, Griffith University, Nathan, Queensland, Australia.

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http://dx.doi.org/10.1371/journal.pntd.0001896DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3510080PMC
April 2013

Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds.

Authors:
Jonathan B Baell

J Chem Inf Model 2013 Jan 17;53(1):39-55. Epub 2012 Dec 17.

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus), 381 Royal Parade, Parkville, VIC 3052, Australia.

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http://dx.doi.org/10.1021/ci300461aDOI Listing
January 2013

ω-Conotoxin GVIA mimetics that bind and inhibit neuronal Ca(v)2.2 ion channels.

Mar Drugs 2012 Oct 22;10(10):2349-68. Epub 2012 Oct 22.

CSIRO Materials Science and Engineering, Bag 10, Clayton South, Victoria 3169, Australia.

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http://dx.doi.org/10.3390/md10102349DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3497028PMC
October 2012

Synthesis of conformationally constrained benzoylureas as BH3-mimetics.

Org Biomol Chem 2012 Jul 30;10(27):5230-7. Epub 2012 May 30.

Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1039/c2ob25618eDOI Listing
July 2012

Established and emerging trends in computational drug discovery in the structural genomics era.

Chem Biol 2012 Jan;19(1):29-41

Center for Biological Sequences Analysis, Department of Systems Biology, Technical University of Denmark, 2800 Kongens Lyngby, Denmark.

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http://dx.doi.org/10.1016/j.chembiol.2011.12.007DOI Listing
January 2012

Identification of 5,6-substituted 4-aminothieno[2,3-d]pyrimidines as LIMK1 inhibitors.

Bioorg Med Chem Lett 2011 Oct 23;21(19):5992-4. Epub 2011 Jul 23.

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2011.07.050DOI Listing
October 2011

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.

Mol Inform 2011 Oct 4;30(10):847-50. Epub 2011 Aug 4.

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1002/minf.201100076DOI Listing
October 2011

Benzoylureas as removable cis amide inducers: synthesis of cyclic amides via ring closing metathesis (RCM).

Org Biomol Chem 2011 Feb 18;9(3):656-8. Epub 2010 Nov 18.

Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria, 3052, Australia.

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http://dx.doi.org/10.1039/c0ob00723dDOI Listing
February 2011

3-alkylthio-1,2,4-triazine dimers with potent antimalarial activity.

Bioorg Med Chem Lett 2010 Oct 19;20(20):6024-9. Epub 2010 Aug 19.

Walter & Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2010.08.065DOI Listing
October 2010

Observations on screening-based research and some concerning trends in the literature.

Authors:
Jonathan B Baell

Future Med Chem 2010 Oct;2(10):1529-46

Walter & Eliza Hall Institute of Medical Research, Department of Medical Biology, University of Melbourne.

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http://dx.doi.org/10.4155/fmc.10.237DOI Listing
October 2010

Antimalarial 3-arylamino-6-benzylamino-1,2,4,5-tetrazines.

Bioorg Med Chem Lett 2010 Aug 10;20(15):4496-8. Epub 2010 Jun 10.

Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2010.06.036DOI Listing
August 2010

Inhibitors of Leishmania GDP-mannose pyrophosphorylase identified by high-throughput screening of small-molecule chemical library.

Antimicrob Agents Chemother 2010 May 16;54(5):1712-9. Epub 2010 Feb 16.

High-Throughput Chemical Screening Facility, Structural Biology Division, Walter+Eliza Hall Institute of Medical Research, Melbourne, Australia.

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http://dx.doi.org/10.1128/AAC.01634-09DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2863604PMC
May 2010

New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays.

J Med Chem 2010 Apr;53(7):2719-40

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1021/jm901137jDOI Listing
April 2010

Omega-conotoxin GVIA mimetics based on an anthranilamide core: effect of variation in ammonium side chain lengths and incorporation of fluorine.

Bioorg Med Chem 2009 Sep 30;17(18):6659-70. Epub 2009 Jul 30.

Institute for Molecular Bioscience, The University of Queensland, St. Lucia, QLD 4072, Australia.

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http://dx.doi.org/10.1016/j.bmc.2009.07.063DOI Listing
September 2009

Characterization of the two fundamental conformations of benzoylureas and elucidation of the factors that facilitate their conformational interchange.

J Org Chem 2009 Sep;74(17):6511-25

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://pubs.acs.org/doi/abs/10.1021/jo900871a
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http://dx.doi.org/10.1021/jo900871aDOI Listing
September 2009

Trypanothione reductase high-throughput screening campaign identifies novel classes of inhibitors with antiparasitic activity.

Antimicrob Agents Chemother 2009 Jul 13;53(7):2824-33. Epub 2009 Apr 13.

The Walter and Eliza Hall Institute of Medical Research Biotechnology Centre, 1G Royal Parade, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville campus),2 Parkville, VIC-3052, Australia.

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http://dx.doi.org/10.1128/AAC.01568-08DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2704697PMC
July 2009

Synthesis and biological evaluation of chalcones as inhibitors of the voltage-gated potassium channel Kv1.3.

Bioorg Med Chem Lett 2008 Mar 31;18(6):2055-61. Epub 2008 Jan 31.

The Walter and Eliza Hall Institute of Medical Research, Biotechnology Centre, 4 Research Avenue, La Trobe R&D Park, Bundoora, Vic. 3086, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2008.01.099DOI Listing
March 2008

Discovery of 2-iminobenzimidazoles as a new class of trypanothione reductase inhibitor by high-throughput screening.

Bioorg Med Chem Lett 2007 Mar 3;17(5):1422-7. Epub 2006 Dec 3.

The Walter and Eliza Hall Institute of Medical Research, Biotechnology Centre, 4 Research Avenue, La Trobe Research and Development Park, Bundoora, Vic. 3086, Australia.

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http://dx.doi.org/10.1016/j.bmcl.2006.11.090DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3428904PMC
March 2007

A new class of blockers of the voltage-gated potassium channel Kv1.3 via modification of the 4- or 7-position of khellinone.

J Med Chem 2006 Feb;49(4):1433-41

The Walter and Eliza Hall Institute of Medical Research Biotechnology Centre, 4 Research Avenue, La Trobe R&D Park, Bundoora 3086, Australia.

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http://dx.doi.org/10.1021/jm050839vDOI Listing
February 2006

A three-residue, continuous binding epitope peptidomimetic of ShK toxin as a Kv1.3 inhibitor.

Bioorg Med Chem Lett 2005 Jul;15(13):3193-6

The Walter and Eliza Hall, Institute of Medical Research, Biotechnology Centre, 4 Research Avenue, La Trobe R and D Park, Bundoora 3086, Australia.

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http://linkinghub.elsevier.com/retrieve/pii/S0960894X0500557
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http://dx.doi.org/10.1016/j.bmcl.2005.05.014DOI Listing
July 2005

Synthesis and biological evaluation of nonpeptide mimetics of omega-conotoxin GVIA.

Bioorg Med Chem 2004 Aug;12(15):4025-37

Biomolecular Research Institute, 343 Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1016/j.bmc.2004.05.040DOI Listing
August 2004

Khellinone derivatives as blockers of the voltage-gated potassium channel Kv1.3: synthesis and immunosuppressive activity.

J Med Chem 2004 Apr;47(9):2326-36

The Walter and Eliza Hall Institute of Medical Research Biotechnology Centre, 4 Research Avenue, La Trobe R&D Park, Bundoora 3086, Australia.

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http://pubs.acs.org/doi/abs/10.1021/jm030523s
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http://dx.doi.org/10.1021/jm030523sDOI Listing
April 2004

Prospects for targeting the Bcl-2 family of proteins to develop novel cytotoxic drugs.

Biochem Pharmacol 2002 Sep;64(5-6):851-63

Molecular Genetics of Cancer Division, The Walter and Eliza Hall Institute of Medical Research, Post Office Royal Melbourne Hospital, Parkville, Vic. 3050, Australia.

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http://dx.doi.org/10.1016/s0006-2952(02)01148-6DOI Listing
September 2002

Design and synthesis of type-III mimetics of ShK toxin.

J Comput Aided Mol Des 2002 Apr;16(4):245-62

Biomolecular Research Institute, Parkville, Victoria, Australia.

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http://dx.doi.org/10.1023/a:1020214720560DOI Listing
April 2002