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Nitriles: an attractive approach to the development of covalent inhibitors

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Silver(i)-catalyzed tandem reaction of enynones and 4-alkynyl isoxazoles: regioselective synthesis of highly functionalized 4H-furan[3,4-c]pyrroles

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Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C

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Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads

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Fragment-to-Lead Medicinal Chemistry Publications in 2019

Wolfgang Jahnke, Daniel A. Erlanson, Iwan J. P. de Esch, Christopher N. Johnson, Paul N. Mortenson, Yuji Ochi and Tatsuya Urushima

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Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors

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Pharmaceuticals, 2022, 15, 1484
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Vinylpyridine as a Tunable Covalent Warhead Targeting C797 in EGFR

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Nucleophilie von Glutathion als Bindeglied zur Reaktivität von Michael‐Akzeptoren

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Angewandte Chemie, 2019, 131, 17868
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4‐Iodopyrimidine Labeling Reveals Nuclear Translocation and Nuclease Activity for Both MIF and MIF2**

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Chemistry A European J, 2022, 28
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A Predictive Model for Thiol Reactivity of N-Heteroaryl α-Methylene−γ-Lactams─A Medicinally Relevant Covalent Reactive Group

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J. Med. Chem., 2025, 68, 11948
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Electrophilic fragment screening using native mass spectrometry to identify covalent probes for surface cysteines

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Australian Journal of Chemistry, 2025, 78
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Tunable Cysteine-Targeting Electrophilic Heteroaromatic Warheads Induce Ferroptosis

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J. Med. Chem., 2022, 65, 11788
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Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors

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J. Am. Chem. Soc., 2020, 142, 10358
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Acetylation of the Catalytic Lysine Inhibits Kinase Activity in PI3Kδ

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ACS Chem. Biol., 2021, 16, 1644
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Covalent fragment libraries in drug discovery

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Drug Discovery Today, 2020, 25, 983
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A “Ligand First” Approach toward Selective, Covalent JNK2/3 Inhibitors

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J. Med. Chem., 2025, 68, 12004
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Acrylamide Bioisosterism: Alkenyl Aromatic Heterocycles as Reactivity-Tunable Warheads for Covalent BTK Inhibitors

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Development of Highly Potent and Selective Covalent FGFR4 Inhibitors Based on SNAr Electrophiles

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J. Med. Chem., 2024, 67, 6549
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Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins

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Nucleophilicity of Glutathione: A Link to Michael Acceptor Reactivities

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DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal

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Journal of the Indian Chemical Society, 2023, 100, 100926
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DIY Virtual Chemical Libraries - Novel Starting Points for Drug Discovery

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ACS Med. Chem. Lett., 2023, 14, 1188
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Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes

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J. Med. Chem., 2022, 65, 14539
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Design of a Lead-Like Cysteine-Targeting Covalent Library and the Identification of Hits to Cys55 of Bfl-1

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Site-Selective Antibody Conjugation with Dibromopyrazines

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Discovery of Novel Benzothiazepinones as Irreversible Covalent Glycogen Synthase Kinase 3β Inhibitors for the Treatment of Acute Promyelocytic Leukemia

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J. Med. Chem., 2021, 64, 7341
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The role of quantum chemistry in covalent inhibitor design

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Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors

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Discovery of CZL-077 as a potent, selective, and orally active p300/CBP bromodomain inhibitor with improved in vivo antitumor efficacy

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European Journal of Medicinal Chemistry, 2026, 304, 118489
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Probing the Protein Kinases′ Cysteinome by Covalent Fragments

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Angew Chem Int Ed, 2025, 64
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Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

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Front. Chem., 2022, 9
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Discovery of a First‐in‐Class Covalent Allosteric SHP1 Inhibitor with Immunotherapeutic Activity

Zihan Qu, Frederick Nguele Meke, Zheng Zhang, Aaron D. Krabill, Christine S. Muli, Brenson A. Jassim, Jiajun Dong, Quyen D. Nguyen, Yunpeng Bai, Jinyue Li, Yiming Miao, Bardia Asadi, Levi M. Johnson, Jinmin Miao, Darci J. Trader, W. Andy Tao and Zhong‐Yin Zhang

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Multicomponent reaction–derived covalent inhibitor space

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Sci. Adv., 2021, 7
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Covalent chemical probes for protein kinases

Ricardo A.M. Serafim, Lisa Haarer, Júlia G.B. Pedreira and Matthias Gehringer

Current Research in Chemical Biology, 2023, 3, 100040
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Discovery of 4,4′-Dipyridylsulfide Analogs as “Switchable Electrophiles” for Covalent Inhibition

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ACS Chem. Biol., 2021, 16, 264
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Computational Design of Lysine Targeting Covalent Binders Using Rosetta

Barr Tivon, Jan Wiese, Matthias P. Müller, Ronen Gabizon, Daniel Rauh and Nir London

J. Chem. Inf. Model., 2025, 65, 5612
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Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53

Theresa Klett, Martin Schwer, Larissa Ernst, Marc Engelhardt, Simon Jaag, Benedikt Masberg, Cornelius Knappe, Michael Lämmerhofer, Matthias Gehringer and Frank Boeckler

DDDT, 2024, Volume 18, 2653
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Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor

Ricardo A. M. Serafim, André da Silva Santiago, Martin P. Schwalm, Zexi Hu, Caio V. dos Reis, Jessica E. Takarada, Priscila Mezzomo, Katlin B. Massirer, Mark Kudolo, Stefan Gerstenecker, Apirat Chaikuad, Lars Zender, Stefan Knapp, Stefan Laufer, Rafael M. Couñago and Matthias Gehringer

J. Med. Chem., 2022, 65, 3173
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Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections

Srinivasa P. S. Rao, Matthew K. Gould, Jonas Noeske, Manuel Saldivia, Rajiv S. Jumani, Pearly S. Ng, Olivier René, Yen-Liang Chen, Marcel Kaiser, Ryan Ritchie, Amanda Fortes Francisco, Nila Johnson, Debjani Patra, Harry Cheung, Colin Deniston, Andreas D. Schenk, Wilian A. Cortopassi, Remo S. Schmidt, Natalie Wiedemar, Bryanna Thomas, Rima Palkar, Nahdiyah A. Ghafar, Vanessa Manoharan, Catherine Luu, Jonathan E. Gable, Kah Fei Wan, Elmarie Myburgh, Jeremy C. Mottram, Whitney Barnes, John Walker, Charles Wartchow, Natasha Aziz, Colin Osborne, Juergen Wagner, Christopher Sarko, John M. Kelly, Ujjini H. Manjunatha, Pascal Mäser, Jan Jiricek, Suresh B. Lakshminarayana, Michael P. Barrett and Thierry T. Diagana

Science, 2023, 380, 1349
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Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Sebastian Vaas, Markus O. Zimmermann, Dieter Schollmeyer, Jason Stahlecker, Marc U. Engelhardt, Janosch Rheinganz, Bernhard Drotleff, Matthias Olfert, Michael Lämmerhofer, Markus Kramer, Thilo Stehle and Frank M. Boeckler

J. Med. Chem., 2023, 66, 10202
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Discovery of a First‐in‐Class Covalent Allosteric SHP1 Inhibitor with Immunotherapeutic Activity

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Angewandte Chemie, 2026, 138
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Different applications and differentiated libraries for crystallographic fragment screening

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Discovery of a Potent and Highly Isoform-Selective Inhibitor of the Neglected Ribosomal Protein S6 Kinase Beta 2 (S6K2)

Stefan Gerstenecker, Lisa Haarer, Martin Schröder, Mark Kudolo, Martin P. Schwalm, Valentin Wydra, Ricardo A. M. Serafim, Apirat Chaikuad, Stefan Knapp, Stefan Laufer and Matthias Gehringer

Cancers, 2021, 13, 5133
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An Alkynylpyrimidine-Based Covalent Inhibitor That Targets a Unique Cysteine in NF-κB-Inducing Kinase

Islam Al-Khawaldeh, Mohammed J. Al Yasiri, Gregory G. Aldred, Christine Basmadjian, Cinzia Bordoni, Suzannah J. Harnor, Amy B. Heptinstall, Stephen J. Hobson, Claire E. Jennings, Shaimaa Khalifa, Honorine Lebraud, Mathew P. Martin, Duncan C. Miller, Harry J. Shrives, João V. de Souza, Hannah L. Stewart, Max Temple, Huw D. Thomas, Jane Totobenazara, Julie A. Tucker, Susan J. Tudhope, Lan Z. Wang, Agnieszka K. Bronowska, Céline Cano, Jane A. Endicott, Bernard T. Golding, Ian R. Hardcastle, Ian Hickson, Stephen R. Wedge, Elaine Willmore, Martin E. M. Noble and Michael J. Waring

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Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure–Activity Relationships, Antiviral Activity, and X-ray Structure Determination

Thanigaimalai Pillaiyar, Philipp Flury, Nadine Krüger, Haixia Su, Laura Schäkel, Elany Barbosa Da Silva, Olga Eppler, Thales Kronenberger, Tianqing Nie, Stephanie Luedtke, Cheila Rocha, Katharina Sylvester, Marvin R.I. Petry, James H. McKerrow, Antti Poso, Stefan Pöhlmann, Michael Gütschow, Anthony J. O’Donoghue, Yechun Xu, Christa E. Müller and Stefan A. Laufer

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Opportunities and challenges for the development of covalent chemical immunomodulators

Keriann M. Backus, Jian Cao and Sean M. Maddox

Bioorganic & Medicinal Chemistry, 2019, 27, 3421
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Covalent hits and where to find them

Simon C.C. Lucas, J. Henry Blackwell, Sarah H. Hewitt, Hannah Semple, Benjamin C. Whitehurst and Hua Xu

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Untersuchung der Adressierbarkeit des Cysteinoms der Proteinkinasen durch Kovalente Fragmente

Guiqun Wang, Nico J. Seidler, Sandra Röhm, Yufeng Pan, Xiaojun Julia Liang, Lisa Haarer, Benedict‐Tilman Berger, Saran Aswathaman Sivashanmugam, Valentin R. Wydra, Michael Forster, Stefan A. Laufer, Apirat Chaikuad, Matthias Gehringer and Stefan Knapp

Angewandte Chemie, 2025, 137
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Emerging and Re-emerging Warheads for Targeted Covalent Inhibitors: An Update

Laura Hillebrand, Xiaojun Julia Liang, Ricardo A. M. Serafim and Matthias Gehringer

J. Med. Chem., 2024, 67, 7668
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N-Trifluoromethyl Amines and Azoles: An Underexplored Functional Group in the Medicinal Chemist’s Toolbox

Stefan Schiesser, Hanna Chepliaka, Johanna Kollback, Thibaut Quennesson, Werngard Czechtizky and Rhona J. Cox

J. Med. Chem., 2020, 63, 13076
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Discovery of a Tunable Heterocyclic Electrophile 4-Chloro-pyrazolopyridine That Defines a Unique Subset of Ligandable Cysteines

Hong-Rae Kim, David P. Byun, Kalyani Thakur, Jennifer Ritchie, Yixin Xie, Ronald Holewinski, Kiall F. Suazo, Mckayla Stevens, Hope Liechty, Ravichandra Tagirasa, Yihang Jing, Thorkell Andresson, Steven M. Johnson and Euna Yoo

ACS Chem. Biol., 2024, 19, 1082
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Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

Tugba Taskin-Tok and Damir A. Safin

Monatsh Chem, 2024, 155, 57
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Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides

Kazuki Z. Yamamoto, Nobuaki Yasuo and Masakazu Sekijima

J. Chem. Inf. Model., 2022, 62, 350
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Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors

Xiaomin Ni, R. Blake Richardson, Andre Schutzer Godoy, Matteo P. Ferla, Caroline Kikawa, Jenke Scheen, William W. Hannon, Eda Capkin, Noa Lahav, Blake H. Balcomb, Peter G. Marples, Michael Fairhead, SiYi Wang, Eleanor P. Williams, Charles W. E. Tomlinson, Jasmin C. Aschenbrenner, Ryan M. Lithgo, Max Winokan, Charline Giroud, Isabela Dolci, Rafaela Sachetto Fernandes, Glaucius Oliva, Anu V. Chandran, Mary-Ann Xavier, Martin A. Walsh, Warren Thompson, Jesse D. Bloom, Nathaniel T. Kenton, Alpha A. Lee, Annette von Delft, Haim Barr, Karla Kirkegaard, Lizbé Koekemoer, Daren Fearon, Matthew J. Evans and Frank von Delft

Nat Commun, 2025, 16
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Developments and challenges in hit progression within fragment-based drug discovery

Harold Grosjean and Philip C. Biggin

Nat Commun, 2026, 17
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Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening

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Oxidation is an underappreciated post-translational modification in the regulation of immune responses associated with changes in phosphorylation

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Front. Immunol., 2023, 14
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Design, Synthesis, and Molecular Evaluation of SNAr‐Reactive N‐(6‐Fluoro‐3‐Nitropyridin‐2‐yl)Isoquinolin‐3‐Amines as Covalent USP7 Inhibitors Reveals an Unconventional Binding Mode

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Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

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Discovery of IID432 for Chagas Disease: A Cyanotriazole Inhibitor of Trypanosoma cruzi Topoisomerase II Achieves Sterile Cure After Short-Term Treatment in a Chronic Infection Model

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Reactivity of Covalent Fragments and Their Role in Fragment Based Drug Discovery

Kirsten McAulay, Alan Bilsland and Marta Bon

Pharmaceuticals, 2022, 15, 1366
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Modular Vinyl Phosphonamidates for Cysteine-Directed Protein Targeting

Christian E. Stieger, Charlotte Völkel, Mathias B. Bertelsen, Michael Lisurek, Jan Vincent V. Arafiles, Jonathan Franke, Leander Crocker, Karl Schuppe, Yunjae Lim, Christiane Groneberg, Mathias Christmann, Han Sun and Christian P. R. Hackenberger

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Advances in covalent drug discovery

Lydia Boike, Nathaniel J. Henning and Daniel K. Nomura

Nat Rev Drug Discov, 2022, 21, 881
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