Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies

Dagmar Stumpfe, Annachiara Tinivella, Giulio Rastelli and Jürgen Bajorath

RSC Adv., 2017, 7, 41265
DOI: 10.1039/C7RA07167A

Ayah Abdeldayem, Yasir S. Raouf, Stefan N. Constantinescu, Richard Moriggl and Patrick T. Gunning

Chem. Soc. Rev., 2020, 49, 2617
DOI: 10.1039/C9CS00720B

Design, synthesis, and in silico studies of new quinazolinones tagged thiophene, thienopyrimidine, and thienopyridine scaffolds as antiproliferative agents with potential p38α MAPK kinase inhibitory effects

Aisha A. Alsfouk, Ismail M. M. Othman, Manal M. Anwar, Asmaa Saleh and Eman S. Nossier

RSC Adv., 2025, 15, 1407
DOI: 10.1039/D4RA06744D

Allosteric inhibition of c-Met kinase in sub-microsecond molecular dynamics simulations induced by its inhibitor, tivantinib

Maocai Yan, Huiyun Wang, Qibao Wang, Zhen Zhang and Chunyan Zhang

Phys. Chem. Chem. Phys., 2016, 18, 10367
DOI: 10.1039/C5CP07001E

Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations

Nisha Amarnath Jonniya, Md Fulbabu Sk and Parimal Kar

Phys. Chem. Chem. Phys., 2021, 23, 7343
DOI: 10.1039/D0CP05733A

The role of small molecule platelet-derived growth factor receptor (PDGFR) inhibitors in the treatment of neoplastic disorders

Robert Roskoski

Pharmacological Research, 2018, 129, 65
DOI: 10.1016/j.phrs.2018.01.021

Properties of FDA-approved small molecule protein kinase inhibitors: A 2025 update

Robert Roskoski

Pharmacological Research, 2025, 216, 107723
DOI: 10.1016/j.phrs.2025.107723

Cyclin-Dependent Kinase 4 and 6 Inhibitors in Cell Cycle Dysregulation for Breast Cancer Treatment

Ni Made Pitri Susanti and Daryono Hadi Tjahjono

Molecules, 2021, 26, 4462
DOI: 10.3390/molecules26154462

Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome

Mona Mobasher, Martin Vogt, Elena Xerxa and Jürgen Bajorath

Biomolecules, 2024, 14, 258
DOI: 10.3390/biom14030258

Advances in kinome research of parasitic worms - implications for fundamental research and applied biotechnological outcomes

Andreas J. Stroehlein, Neil D. Young and Robin B. Gasser

Biotechnology Advances, 2018, 36, 915
DOI: 10.1016/j.biotechadv.2018.02.013

Research Progresses of Targeted Therapy and Immunotherapy for Hepatocellular Carcinoma

Tao Wang, Qiting Zhang, Ning Wang, Ziqi Liu, Bin Zhang and Yufen Zhao

CMC, 2021, 28, 3107
DOI: 10.2174/0929867327666201013162144

Orally effective FDA-approved protein kinase targeted covalent inhibitors (TCIs): A 2025 update

Robert Roskoski Jr

Pharmacological Research, 2025, 217, 107805
DOI: 10.1016/j.phrs.2025.107805

Quantitative Structure–Mutation–Activity Relationship Tests (QSMART) model for protein kinase inhibitor response prediction

Liang-Chin Huang, Wayland Yeung, Ye Wang, Huimin Cheng, Aarya Venkat, Sheng Li, Ping Ma, Khaled Rasheed and Natarajan Kannan

BMC Bioinformatics, 2020, 21
DOI: 10.1186/s12859-020-03842-6

Systematic Analysis of Covalent and Allosteric Protein Kinase Inhibitors

Elena Xerxa, Oliver Laufkötter and Jürgen Bajorath

Molecules, 2023, 28, 5805
DOI: 10.3390/molecules28155805

Properties of FDA-approved small molecule protein kinase inhibitors: A 2023 update

Robert Roskoski

Pharmacological Research, 2023, 187, 106552
DOI: 10.1016/j.phrs.2022.106552

Cost in the United States of FDA-approved small molecule protein kinase inhibitors used in the treatment of neoplastic and non-neoplastic diseases

Robert Roskoski

Pharmacological Research, 2024, 199, 107036
DOI: 10.1016/j.phrs.2023.107036

Tilting the Scales toward EGFR Mutant Selectivity: Expanding the Scope of Bivalent “Type V” Kinase Inhibitors

Florian Wittlinger, Surbhi P. Chitnis, Calvin D. Pham, Tahereh Damghani, Kishan B. Patel, Mareike Möllers, Ilse K. Schaeffner, Omobolanle A. Abidakun, Matthew Q. Deng, Blessing C. Ogboo, Alexander Rasch, Tyler S. Beyett, Brian Buckley, Frederic Feru, Tatiana Shaurova, Cornelius Knappe, Michael J. Eck, Pamela A. Hershberger, David A. Scott, Asher L. Brandt, Stefan A. Laufer and David E. Heppner

J. Med. Chem., 2024, 67, 21438
DOI: 10.1021/acs.jmedchem.4c02311

FDA-approved RET protein-tyrosine kinase inhibitors in the management of RET-driven thyroid and lung cancer

Robert Roskoski

Pharmacological Research, 2026, 229, 108237
DOI: 10.1016/j.phrs.2026.108237

Hydrophobic and polar interactions of FDA-approved small molecule protein kinase inhibitors with their target enzymes

Robert Roskoski

Pharmacological Research, 2021, 169, 105660
DOI: 10.1016/j.phrs.2021.105660

Novel therapeutic agents in clinical trials: emerging approaches in cancer therapy

Deepak Chandra Joshi, Anurag Sharma, Sonima Prasad, Karishma Singh, Mayank Kumar, Kajal Sherawat, Hardeep Singh Tuli and Madhu Gupta

Discov Onc, 2024, 15
DOI: 10.1007/s12672-024-01195-7

Systematic assessment of coordinated activity cliffs formed by kinase inhibitors and detailed characterization of activity cliff clusters and associated SAR information

Dilyana Dimova, Dagmar Stumpfe and Jürgen Bajorath

European Journal of Medicinal Chemistry, 2015, 90, 414
DOI: 10.1016/j.ejmech.2014.11.058

Comprehensive Analysis of Three-Dimensional Activity Cliffs Formed by Kinase Inhibitors with Different Binding Modes and Cliff Mapping of Structural Analogues

Norbert Furtmann, Ye Hu and Jürgen Bajorath

J. Med. Chem., 2015, 58, 252
DOI: 10.1021/jm5009264

2-substituted 4-aminoquinazoline derivatives as potential dual inhibitors of EGFR and HER2: an in silico and in vitro study

Frangky Sangande, Elin Julianti and Daryono Hadi Tjahjono

Med Chem Res, 2022, 31, 762
DOI: 10.1007/s00044-022-02876-0

Developing and Characterization of Chemically Modified RNA Aptamers for Targeting Wild Type and Mutated c-KIT Receptor Tyrosine Kinases

Ala’a S. Shraim, Abdelrahim Hunaiti, Abdalla Awidi, Walhan Alshaer, Nidaa A. Ababneh, Bashaer Abu-Irmaileh, Fadwa Odeh and Said Ismail

J. Med. Chem., 2020, 63, 2209
DOI: 10.1021/acs.jmedchem.9b00868

Drug repurposing for chronic myeloid leukemia: in silico and in vitro investigation of DrugBank database for allosteric Bcr-Abl inhibitors

Vivek Kumar Singh, Hsin-Huei Chang, Ching-Chuan Kuo, Hui-Yi Shiao, Hsing-Pang Hsieh and Mohane Selvaraj Coumar

Journal of Biomolecular Structure and Dynamics, 2017, 35, 1833
DOI: 10.1080/07391102.2016.1196462

A Comprehensive Structural Overview of p38α MAPK in Complex with Type I Inhibitors

Andrea Astolfi, Nunzio Iraci, Giuseppe Manfroni, Maria Letizia Barreca and Violetta Cecchetti

ChemMedChem, 2015, 10, 957
DOI: 10.1002/cmdc.201500030

Allosteric MEK1/2 inhibitors including cobimetanib and trametinib in the treatment of cutaneous melanomas

Robert Roskoski

Pharmacological Research, 2017, 117, 20
DOI: 10.1016/j.phrs.2016.12.009

Role of RET protein-tyrosine kinase inhibitors in the treatment RET-driven thyroid and lung cancers

Robert Roskoski and Abdollah Sadeghi-Nejad

Pharmacological Research, 2018, 128, 1
DOI: 10.1016/j.phrs.2017.12.021

Structure- and Similarity-Based Survey of Allosteric Kinase Inhibitors, Activators, and Closely Related Compounds

Oliver Laufkötter, Huabin Hu, Filip Miljković and Jürgen Bajorath

J. Med. Chem., 2022, 65, 922
DOI: 10.1021/acs.jmedchem.0c02076

Paralog-Specific Patterns of Structural Disorder and Phosphorylation in the Vertebrate SH3–SH2–Tyrosine Kinase Protein Family

Helena G. Dos Santos and Jessica Siltberg-Liberles

Genome Biol Evol, 2016, 8, 2806
DOI: 10.1093/gbe/evw194

Structure–Activity Relationships of Inactive‐Conformation Binding EGFR Inhibitors: Linking the ATP and Allosteric Pockets

Surbhi P. Chitnis, Florian Wittlinger, Mareike Möllers, Tyler J. Hartman, Marcel Günther, Michael J. Eck, Stefan A. Laufer and David E. Heppner

Archiv der Pharmazie, 2025, 358
DOI: 10.1002/ardp.70027

Nek2 Kinase Signaling in Malaria, Bone, Immune and Kidney Disorders to Metastatic Cancers and Drug Resistance: Progress on Nek2 Inhibitor Development

Dibyendu Dana, Tuhin Das, Athena Choi, Ashif I. Bhuiyan, Tirtha K. Das, Tanaji T. Talele and Sanjai K. Pathak

Molecules, 2022, 27, 347
DOI: 10.3390/molecules27020347

Discovery of a broad spectrum antiproliferative agent with selectivity for DDR1 kinase: cell line-based assay, kinase panel, molecular docking, and toxicity studies

Ahmed Elkamhawy, Jung-eun Park, Nam-Chul Cho, Taebo Sim, Ae Nim Pae and Eun Joo Roh

Journal of Enzyme Inhibition and Medicinal Chemistry, 2016, 31, 158
DOI: 10.3109/14756366.2015.1004057

Kinase profiling in early stage drug discovery: sorting things out

Olivier Defert and Sandro Boland

Drug Discovery Today: Technologies, 2015, 18, 52
DOI: 10.1016/j.ddtec.2015.10.002

Synthesis, biological evaluation, and in silico study of novel coumarin-quinazoline analogs as potential Anti-Angiogenesis agents

Zahra Emamgholipour, Sara Dabirian, Fariba Peytam, Ebrahim Saeedian Moghadam, Loghman Firoozpour, Maliheh Safavi, Seyed Esmaeil Sadat-Ebrahimi, Maliheh Barazandeh Tehrani, Mohsen Amini, Ali Khalaj, Safura Jokar, Omid Bavi, Hamid Reza Bijanzadeh and Alireza Foroumadi

Results in Chemistry, 2024, 11, 101819
DOI: 10.1016/j.rechem.2024.101819

Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors

Seungil Han, Robert M. Czerwinski, Nicole L. Caspers, David C. Limburg, WeiDong Ding, Hong Wang, Jeffrey F. Ohren, Francis Rajamohan, Thomas J. McLellan, Ray Unwalla, Chulho Choi, Mihir D. Parikh, Nilufer Seth, Jason Edmonds, Chris Phillips, Subarna Shakya, Xin Li, Vikki Spaulding, Samantha Hughes, Andrew Cook, Colin Robinson, John P. Mathias, Iva Navratilova, Quintus G. Medley, David R. Anderson, Ravi G. Kurumbail and Ann Aulabaugh

Biochemical Journal, 2014, 460, 211
DOI: 10.1042/BJ20131139

Deucravacitinib is an allosteric TYK2 protein kinase inhibitor FDA-approved for the treatment of psoriasis

Robert Roskoski

Pharmacological Research, 2023, 189, 106642
DOI: 10.1016/j.phrs.2022.106642

Motif2Mol: Prediction of New Active Compounds Based on Sequence Motifs of Ligand Binding Sites in Proteins Using a Biochemical Language Model

Atsushi Yoshimori and Jürgen Bajorath

Biomolecules, 2023, 13, 833
DOI: 10.3390/biom13050833

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

Andrea Astolfi, Nunzio Iraci, Stefano Sabatini, Maria Barreca and Violetta Cecchetti

Molecules, 2015, 20, 15842
DOI: 10.3390/molecules200915842

Assessing Scaffold Diversity of Kinase Inhibitors Using Alternative Scaffold Concepts and Estimating the Scaffold Hopping Potential for Different Kinases

Dilyana Dimova and Jürgen Bajorath

Molecules, 2017, 22, 730
DOI: 10.3390/molecules22050730

Cyclopropyl as a versatile tool in the development of kinase-targeted therapeutics

Wenwu Liu, Yaoguang Huang, Wenyan Hao, Zhuona Rong, Xinhua Liu, Ying Zhou, Song Song and Xiaocong Pang

European Journal of Medicinal Chemistry, 2026, 309, 118761
DOI: 10.1016/j.ejmech.2026.118761

Small molecule inhibitors targeting the EGFR/ErbB family of protein-tyrosine kinases in human cancers

Robert Roskoski

Pharmacological Research, 2019, 139, 395
DOI: 10.1016/j.phrs.2018.11.014

Evaluation of Kinase Inhibitor Selectivity Using Cell‐based Profiling Data

Filip Miljković and Jürgen Bajorath

Molecular Informatics, 2018, 37
DOI: 10.1002/minf.201800024

Docking-Informed Machine Learning for Kinome-wide Affinity Prediction

Jordy Schifferstein, Andrius Bernatavicius and Antonius P.A. Janssen

J. Chem. Inf. Model., 2024, 64, 9196
DOI: 10.1021/acs.jcim.4c01260

Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome

Filip Miljković and Jürgen Bajorath

ACS Omega, 2018, 3, 17295
DOI: 10.1021/acsomega.8b02998

Properties of FDA-approved small molecule protein kinase inhibitors

Robert Roskoski

Pharmacological Research, 2019, 144, 19
DOI: 10.1016/j.phrs.2019.03.006

Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019)

Parth Bhatia, Vrinda Sharma, Ozair Alam, Ajay Manaithiya, Perwaiz Alam, Kahksha, Md Tauquir Alam and Mohd Imran

European Journal of Medicinal Chemistry, 2020, 204, 112640
DOI: 10.1016/j.ejmech.2020.112640

Targeting Phosphatases and Kinases: How to Checkmate Cancer

Alice Turdo, Caterina D’Accardo, Antonino Glaviano, Gaetana Porcelli, Cristina Colarossi, Lorenzo Colarossi, Marzia Mare, Naida Faldetta, Chiara Modica, Giuseppe Pistone, Maria Rita Bongiorno, Matilde Todaro and Giorgio Stassi

Front. Cell Dev. Biol., 2021, 9
DOI: 10.3389/fcell.2021.690306

Structure activity relationships of anthranilic acid-based compounds on cellular and in vivo mitogen activated protein kinase-5 signaling pathways

Suravi Chakrabarty, Darlene A. Monlish, Mohit Gupta, Thomas D. Wright, Van T. Hoang, Mitchel Fedak, Ishveen Chopra, Patrick T. Flaherty, Jeffry Madura, Shankar Mannepelli, Matthew E. Burow and Jane E. Cavanaugh

Bioorganic & Medicinal Chemistry Letters, 2018, 28, 2294
DOI: 10.1016/j.bmcl.2018.05.029

The RAF-MEK-ERK Pathway: Targeting ERK to Overcome Obstacles of Effective Cancer Therapy

Zutao Yu, Shiqi Ye, Gaoyun Hu, Meng Lv, Zhijun Tu, Kun Zhou and Qianbin Li

Future Med. Chem., 2015, 7, 269
DOI: 10.4155/fmc.14.143

Gaining Insights into Key Structural Hotspots within the Allosteric Binding Pockets of Protein Kinases

Swapnil P. Bhujbal, Joonhong Jun, Haebeen Park, Jihyun Moon, Kyungbae Min and Jung-Mi Hah

IJMS, 2024, 25, 4725
DOI: 10.3390/ijms25094725

FDA-approved small-molecule kinase inhibitors

Peng Wu, Thomas E. Nielsen and Mads H. Clausen

Trends in Pharmacological Sciences, 2015, 36, 422
DOI: 10.1016/j.tips.2015.04.005

Rationally Designed Dual Kinase Inhibitors for Management of Obstructive Sleep Apnea—A Computational Study

Kosi Gramatikoff, Miroslav Stoykov and Mario Milkov

Biomedicines, 2026, 14, 181
DOI: 10.3390/biomedicines14010181

Saccharomyces cerevisiae as a model for mammalian diseases

Evelyn Sattlegger, Anja H Schiemann and Sarah Jane Knight

FEMS Yeast Research, 2026, 26
DOI: 10.1093/femsyr/foag013

Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective

Ye Hu, Ryo Kunimoto and Jürgen Bajorath

Chem Biol Drug Des, 2017, 89, 834
DOI: 10.1111/cbdd.12919

Machine Learning Models for Accurate Prediction of Kinase Inhibitors with Different Binding Modes

Filip Miljković, Raquel Rodríguez-Pérez and Jürgen Bajorath

J. Med. Chem., 2020, 63, 8738
DOI: 10.1021/acs.jmedchem.9b00867

Development of Kinase‐Centric Drugs: A Computational Perspective

V. Pratap Reddy Gajulapalli

ChemMedChem, 2023, 18
DOI: 10.1002/cmdc.202200693

Recent Advances in the Development and Application of Radiolabeled Kinase Inhibitors for PET Imaging

Vadim Bernard-Gauthier, Justin Bailey, Sheldon Berke and Ralf Schirrmacher

Molecules, 2015, 20, 22000
DOI: 10.3390/molecules201219816

Prediction of kinase inhibitors binding modes with machine learning and reduced descriptor sets

Ibrahim Abdelbaky, Hilal Tayara and Kil To Chong

Sci Rep, 2021, 11
DOI: 10.1038/s41598-020-80758-4

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

Christian Feldmann and Jürgen Bajorath

Biomolecules, 2022, 12, 557
DOI: 10.3390/biom12040557

Cardiotoxicity Induced by Protein Kinase Inhibitors in Patients with Cancer

Aleksandra Grela-Wojewoda, Renata Pacholczak-Madej, Agnieszka Adamczyk, Michał Korman and Mirosława Püsküllüoğlu

IJMS, 2022, 23, 2815
DOI: 10.3390/ijms23052815

Advances in radiolabelled CDK4/6 inhibitors for in vivo imaging of CDK4/6 activity in tumours

Peiwen Han, Yuhao Jiang, Qing Ruan, Guangxing Yin, Qianna Wang, Junhong Feng, Dajie Ding, Qingna Xiao, Zuojie Li and Junbo Zhang

European Journal of Medicinal Chemistry, 2026, 303, 118400
DOI: 10.1016/j.ejmech.2025.118400

Positioning of an unprecedented spiro[5.5]undeca ring system into kinase inhibitor space

Arramshetti Venkanna, Lalita Subedi, Mahesh K. Teli, Prema Dhorma Lama, Bhargav Gupta Nangunuri, Sang-Yoon Lee, Sun Yeou Kim and Mi-hyun Kim

Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-78158-9

Natural products as kinase inhibitors in lung cancer: molecular mechanisms, therapeutic potential, and clinical trials

Adil Farooq Wali, Sirajunisa Talath, Rasha Babiker, Mohamed El-Tanani, Imran Rashid Rangraze, Walaa Ibraheem, Yusra Al Aldhaheri, Shakta Mani Satyam and Yahia El-Tanani

Front. Pharmacol., 2026, 17
DOI: 10.3389/fphar.2026.1764550

Compounds from Natural Sources as Protein Kinase Inhibitors

Andrea Baier and Ryszard Szyszka

Biomolecules, 2020, 10, 1546
DOI: 10.3390/biom10111546

Theoretical insights into oxyisocyclointegrin: DFT, binding affinity, and pharmacokinetic evaluation for protein kinase inhibition

K Unnikrishnan Nair and Prinson P Samuel

J Chem Sci, 2026, 138
DOI: 10.1007/s12039-026-02497-9

Exploring Selectivity of Multikinase Inhibitors across the Human Kinome

Filip Miljković and Jürgen Bajorath

ACS Omega, 2018, 3, 1147
DOI: 10.1021/acsomega.7b01960

PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials

Fabrice Carles, Stéphane Bourg, Christophe Meyer and Pascal Bonnet

Molecules, 2018, 23, 908
DOI: 10.3390/molecules23040908

Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System

Luke A. Greenhough, Gabriella Clarke, Alexander N. Phillipou, Faith Mazani, Bhumika Karamshi, Sam Rowe, Paul Rowland, Cassie Messenger, Carl P. Haslam, Ryan P. Bingham and Peter D. Craggs

SLAS Discovery, 2021, 26, 663
DOI: 10.1177/24725552211002472

Computational methods for analysis and inference of kinase/inhibitor relationships

Fabrizio FerrÃ¨, Antonio Palmeri and Manuela Helmer-Citterich

Front. Genet., 2014, 5
DOI: 10.3389/fgene.2014.00196

Tyrosine kinase 4 is involved in the reproduction of the platyhelminth parasite Schistosoma japonicum

Han Ding, Fengchun Liu, Lulu Zhu, Fei Wu, Quan Liu, Siyu He, Wei Shao, Yinan Du, Cuiping Ren, Jijia Shen and Miao Liu

Parasites Vectors, 2017, 10
DOI: 10.1186/s13071-017-2453-5

Data Sets of Human and Mouse Protein Kinase Inhibitors With Curated Activity Data Including Covalent Inhibitors

Elena Xerxa and Jürgen Bajorath

Future Sci. OA, 2023, 9
DOI: 10.2144/fsoa-2023-0088

Assessing Darkness of the Human Kinome from a Medicinal Chemistry Perspective

Selina Voßen, Elena Xerxa and Jürgen Bajorath

J. Med. Chem., 2024, 67, 17919
DOI: 10.1021/acs.jmedchem.4c01992

Drug design for cyclin-dependent kinase 9 (CDK9) inhibitors in silico

Kaori Asamitsu, Takatsugu Hirokawa and Takashi Okamoto

Biochemistry and Biophysics Reports, 2025, 42, 101988
DOI: 10.1016/j.bbrep.2025.101988

Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors

R. S. K. Vijayan, Peng He, Vivek Modi, Krisna C. Duong-Ly, Haiching Ma, Jeffrey R. Peterson, Roland L. Dunbrack and Ronald M. Levy

J. Med. Chem., 2015, 58, 466
DOI: 10.1021/jm501603h

Potential impact of tyrosine kinase inhibitors on glycemic control and diabetes mellitus progression: a clinical appraisal

Anmar Al-Taie, Alyaa Abdulsalam Dayekh Al-Rashid and Nesrine Nawel Rahim

J Diabetes Metab Disord, 2025, 24
DOI: 10.1007/s40200-025-01811-5

LASSBio‐1829 Hydrochloride: Development of a New Orally Active N‐Acylhydrazone IKK2 Inhibitor with Anti‐inflammatory Properties

Isabella A. Guedes, Rosana H. C. N. Freitas, Natália M. Cordeiro, Thaís S. do Nascimento, Tayna S. Valerio, Patrícia D. Fernandes, Laurent E. Dardenne and Carlos A. M. Fraga

ChemMedChem, 2016, 11, 234
DOI: 10.1002/cmdc.201500266

A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues

Nicolas Bosc, Berthold Wroblowski, Samia Aci-Sèche, Christophe Meyer and Pascal Bonnet

ACS Chem. Biol., 2015, 10, 2827
DOI: 10.1021/acschembio.5b00555

Structural Biology and Drug Discovery on Protein Kinases

Takayoshi KINOSHITA

Nihon Kessho Gakkaishi, 2017, 59, 174
DOI: 10.5940/jcrsj.59.174

Classification of small molecule protein kinase inhibitors based upon the structures of their drug-enzyme complexes

Robert Roskoski

Pharmacological Research, 2016, 103, 26
DOI: 10.1016/j.phrs.2015.10.021

Kinase-targeted cancer therapies: progress, challenges and future directions

Khushwant S. Bhullar, Naiara Orrego Lagarón, Eileen M. McGowan, Indu Parmar, Amitabh Jha, Basil P. Hubbard and H. P. Vasantha Rupasinghe

Mol Cancer, 2018, 17
DOI: 10.1186/s12943-018-0804-2

Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors

Prasenjit Mukherjee, Jörg Bentzien, Todd Bosanac, Wang Mao, Michael Burke and Ingo Muegge

J. Chem. Inf. Model., 2017, 57, 2152
DOI: 10.1021/acs.jcim.7b00213

Therapeutic Potential of Aptamer–Protein Interactions

Ala’a S. Shraim, Bayan A. Abdel Majeed, Maysaa’ Adnan Al-Binni and Abdelrahim Hunaiti

ACS Pharmacol. Transl. Sci., 2022, 5, 1211
DOI: 10.1021/acsptsci.2c00156

Identification of new 5-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acids as p38α MAPK inhibitors: Design, synthesis, antitumor evaluation, molecular docking and in silico studies

Marwa H. El-Wakil, Hadeel A. El-Dershaby, Rasha A. Ghazallah, Amira F. El-Yazbi, Heba A. Abd El-Razik and Farid S.G. Soliman

Bioorganic Chemistry, 2024, 145, 107226
DOI: 10.1016/j.bioorg.2024.107226

Exploring receptor tyrosine kinases-inhibitors in Cancer treatments

D. Samuel Metibemu, O. Adeboye Akinloye, A. Jamiu Akamo, D. Ajiboye Ojo, O. Tolulope Okeowo and I. Olaposi Omotuyi

Egypt J Med Hum Genet, 2019, 20
DOI: 10.1186/s43042-019-0035-0

Expanding landscape of kinase inhibitor research in 25 years (2001-2025) and advancements of next-generation kinase inhibitors

Debasis Das, Lingzhi Xie and Jian Hong

Bioorganic Chemistry, 2026, 173, 109617
DOI: 10.1016/j.bioorg.2026.109617

Kinase Inhibitor Profile for Human Nek1, Nek6, and Nek7 and Analysis of the Structural Basis for Inhibitor Specificity

Eduardo Moraes, Gabriela Meirelles, Rodrigo Honorato, Tatiana De Souza, Edmarcia De Souza, Mario Murakami, Paulo De Oliveira and Jörg Kobarg

Molecules, 2015, 20, 1176
DOI: 10.3390/molecules20011176

The role of small molecule Kit protein-tyrosine kinase inhibitors in the treatment of neoplastic disorders

Robert Roskoski

Pharmacological Research, 2018, 133, 35
DOI: 10.1016/j.phrs.2018.04.020

Identification of Plant Homologues of Dual Specificity Yak1-Related Kinases

Pavel Karpov, Aleksey Raevsky, Maxim Korablyov and Yaroslav Blume

Computational Biology Journal, 2014, 2014, 1
DOI: 10.1155/2014/909268

A recent update on small‐molecule kinase inhibitors for targeted cancer therapy and their therapeutic insights from mass spectrometry‐based proteomic analysis

Pey Yee Lee, Yeelon Yeoh and Teck Yew Low

The FEBS Journal, 2023, 290, 2845
DOI: 10.1111/febs.16442

Cyclin-dependent protein serine/threonine kinase inhibitors as anticancer drugs

Robert Roskoski

Pharmacological Research, 2019, 139, 471
DOI: 10.1016/j.phrs.2018.11.035

Type IIA - Type IIB protein tyrosine kinase inhibitors hybridization as an efficient approach for potent multikinase inhibitor development: Design, synthesis, anti-proliferative activity, multikinase inhibitory activity and molecular modeling of novel indolinone-based ureides and amides

Wagdy M. Eldehna, Ahmed M. El Kerdawy, Ghada H. Al-Ansary, Sara T. Al-Rashood, Mamdouh M. Ali and Abeer E. Mahmoud

European Journal of Medicinal Chemistry, 2019, 163, 37
DOI: 10.1016/j.ejmech.2018.11.061

Targeting the Activation Segment with Peptidomimetics: A Computational Strategy for Selective Kinase Inhibition

Adil Ahiri and Aziz Aboulmouhajir

Kinases and Phosphatases, 2026, 4, 8
DOI: 10.3390/kinasesphosphatases4020008

Inhibition of Aggrecanases as a Therapeutic Strategy in Osteoarthritis

Jamal El Bakali, Helene Gras-Masse, Lucie Maingot, Benoit Deprez, Julie Dumont, Florence Leroux and Rebecca Deprez-Poulain

Future Med. Chem., 2014, 6, 1399
DOI: 10.4155/fmc.14.84

Properties of FDA-approved small molecule protein kinase inhibitors: A 2022 update

Robert Roskoski Jr.

Pharmacological Research, 2022, 175, 106037
DOI: 10.1016/j.phrs.2021.106037

Reconciling Selectivity Trends from a Comprehensive Kinase Inhibitor Profiling Campaign with Known Activity Data

Filip Miljković and Jürgen Bajorath

ACS Omega, 2018, 3, 3113
DOI: 10.1021/acsomega.8b00243

Enzymatic Characterization of ER Stress-Dependent Kinase, PERK, and Development of a High-Throughput Assay for Identification of PERK Inhibitors

Dariusz Pytel, Kathleen Seyb, Min Liu, Soumya S. Ray, John Concannon, Mickey Huang, Gregory D. Cuny, J. Alan Diehl and Marcie A. Glicksman

SLAS Discovery, 2014, 19, 1024
DOI: 10.1177/1087057114525853

Chemical and Biophysical Approaches to Allosteric Modulation

Monica Civera, Elisabetta Moroni, Luca Sorrentino, Francesca Vasile and Sara Sattin

Eur J Org Chem, 2021, 2021, 4245
DOI: 10.1002/ejoc.202100506

Properties of FDA-approved small molecule protein kinase inhibitors: A 2026 update

Robert Roskoski

Pharmacological Research, 2026, 224, 108107
DOI: 10.1016/j.phrs.2026.108107

Natural-Based Indirubins Display Potent Cytotoxicity toward Wild-Type and T315I-Resistant Leukemia Cell Lines

Nicolas Gaboriaud-Kolar, Vasillios Myrianthopoulos, Konstantina Vougogiannopoulou, Panagiotis Gerolymatos, David A. Horne, Richard Jove, Emmanuel Mikros, Sangkil Nam and Alexios-Leandros Skaltsounis

J. Nat. Prod., 2016, 79, 2464
DOI: 10.1021/acs.jnatprod.6b00285

Recent developments in receptor tyrosine kinase inhibitors: A promising mainstay in targeted cancer therapy

Rahul Kumar, Harsh Goel, Raghu Solanki, Laxminarayan Rawat, Saba Tabasum, Pranay Tanwar, Soumitro Pal and Akash Sabarwal

Medicine in Drug Discovery, 2024, 23, 100195
DOI: 10.1016/j.medidd.2024.100195

Going beyond ATP binding site as a novel inhibitor design strategy for tau protein kinases in the treatment of Alzheimer's disease: A review

Marwa A. Zaater, Ahmed M. El Kerdawy, Walaa R. Mahmoud and Sahar M. Abou-Seri

International Journal of Biological Macromolecules, 2025, 307, 142141
DOI: 10.1016/j.ijbiomac.2025.142141

Prediction of Different Classes of Promiscuous and Nonpromiscuous Compounds Using Machine Learning and Nearest Neighbor Analysis

Thomas Blaschke, Filip Miljković and Jürgen Bajorath

ACS Omega, 2019, 4, 6883
DOI: 10.1021/acsomega.9b00492

Systematic comparison of competitive and allosteric kinase inhibitors reveals common structural characteristics

Huabin Hu, Oliver Laufkötter, Filip Miljković and Jürgen Bajorath

European Journal of Medicinal Chemistry, 2021, 214, 113206
DOI: 10.1016/j.ejmech.2021.113206

Nifuroxazide as JAK2 inhibitor: A binding mode proposal and Hel cell proliferation assay

Marcela Oliveira Legramanti da Costa, Thais Fernanda Amorim Pavani, Angélica Nakagawa Lima, Ana Lígia Scott, Débora Felicia Vieira Ramos, Mariana Lazarini and Daniela Gonçales Galasse Rando

European Journal of Pharmaceutical Sciences, 2021, 162, 105822
DOI: 10.1016/j.ejps.2021.105822

Structure-based molecular networking, molecular docking, dynamics simulation and pharmacokinetic studies of Olax subscorpioidea for identification of potential inhibitors against selected cancer targets

Akolade R. Oladipupo, Stephenie C. A. Alaribe, Adeniyi S. Ogunlaja, Mehdi A. Beniddir, Allen T. Gordon, Celina O. Ogah, Joy Okpuzor and Herbert A. B. Coker

Journal of Biomolecular Structure and Dynamics, 2024, 42, 1110
DOI: 10.1080/07391102.2023.2198032

Conformational dynamics in insulin receptor kinase reveal a type III allosteric pocket

Jyoti Verma and Harish Vashisth

Protein Science, 2026, 35
DOI: 10.1002/pro.70455

Integrating Molecular Dynamics and Machine Learning Algorithms to Predict the Functional Profile of Kinase Ligands

Elena Frasnetti, Ivan Cucchi, Silvia Pavoni, Francesco Frigerio, Fabrizio Cinquini, Stefano A. Serapian, Luca F. Pavarino and Giorgio Colombo

J. Chem. Theory Comput., 2024, 20, 9209
DOI: 10.1021/acs.jctc.4c01097

Drugging the Undruggable: How Isoquinolines and PKA Initiated the Era of Designed Protein Kinase Inhibitor Therapeutics

Robin Lorenz, Jian Wu, Friedrich W. Herberg, Susan S. Taylor and Richard A. Engh

Biochemistry, 2021, 60, 3470
DOI: 10.1021/acs.biochem.1c00359

Properties of FDA-approved small molecule protein kinase inhibitors: A 2024 update

Robert Roskoski

Pharmacological Research, 2024, 200, 107059
DOI: 10.1016/j.phrs.2024.107059

Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain

Sharan K. Bagal, Mark Andrews, Bruce M. Bechle, Jianwei Bian, James Bilsland, David C. Blakemore, John F. Braganza, Peter J. Bungay, Matthew S. Corbett, Ciaran N. Cronin, Jingrong Jean Cui, Rebecca Dias, Neil J. Flanagan, Samantha E. Greasley, Rachel Grimley, Kim James, Eric Johnson, Linda Kitching, Michelle L. Kraus, Indrawan McAlpine, Asako Nagata, Sacha Ninkovic, Kiyoyuki Omoto, Stephanie Scales, Sarah E. Skerratt, Jianmin Sun, Michelle Tran-Dubé, Gareth J. Waldron, Fen Wang and Joseph S. Warmus

J. Med. Chem., 2018, 61, 6779
DOI: 10.1021/acs.jmedchem.8b00633

Computational Study of the “DFG-Flip” Conformational Transition in c-Abl and c-Src Tyrosine Kinases

Yilin Meng, Yen-lin Lin and Benoît Roux

J. Phys. Chem. B, 2015, 119, 1443
DOI: 10.1021/jp511792a

Exploring structure-promiscuity relationships using dual-site promiscuity cliffs and corresponding single-site analogs

Huabin Hu and Jürgen Bajorath

Bioorganic & Medicinal Chemistry, 2020, 28, 115238
DOI: 10.1016/j.bmc.2019.115238

Systematic assessment of structure-promiscuity relationships between different types of kinase inhibitors

Huabin Hu and Jürgen Bajorath

Bioorganic & Medicinal Chemistry, 2021, 41, 116226
DOI: 10.1016/j.bmc.2021.116226

A Perspective Study on the RTK, PI3K, B‐Raf, CDK and the Multi‐Protein Targeting in Medicinal Chemistry

Abdalla R. Mohamed and Ahmed M. El Kerdawy

Chemistry & Biodiversity, 2022, 19
DOI: 10.1002/cbdv.202200328

Current Compound Coverage of the Kinome

Ye Hu, Norbert Furtmann and Jürgen Bajorath

J. Med. Chem., 2015, 58, 30
DOI: 10.1021/jm5008159

Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome

Filip Miljković and Jürgen Bajorath

J Comput Aided Mol Des, 2020, 34, 1
DOI: 10.1007/s10822-019-00266-0

Data-Driven Global Assessment of Protein Kinase Inhibitors with Emphasis on Covalent Compounds

Elena Xerxa, Filip Miljković and Jürgen Bajorath

J. Med. Chem., 2023, 66, 7657
DOI: 10.1021/acs.jmedchem.3c00621

Small-molecule kinase inhibitors: an analysis of FDA-approved drugs

Peng Wu, Thomas E. Nielsen and Mads H. Clausen

Drug Discovery Today, 2016, 21, 5
DOI: 10.1016/j.drudis.2015.07.008

Male contraceptive development: A medicinal chemistry perspective

Neil R. Norcross, Irene Georgiou, Zoe C. Johnston, Franz S. Gruber, Jason R. Swedlow, Kevin D. Read, Christopher LR. Barratt and Ian H. Gilbert

European Journal of Medicinal Chemistry, 2022, 243, 114709
DOI: 10.1016/j.ejmech.2022.114709

Data-oriented protein kinase drug discovery

Elena Xerxa and Jürgen Bajorath

European Journal of Medicinal Chemistry, 2024, 271, 116413
DOI: 10.1016/j.ejmech.2024.116413

Inhibitors of Cyclin-Dependent Kinases: Types and Their Mechanism of Action

Paweł Łukasik, Irena Baranowska-Bosiacka, Katarzyna Kulczycka and Izabela Gutowska

IJMS, 2021, 22, 2806
DOI: 10.3390/ijms22062806

Kinase-targeting small-molecule inhibitors and emerging bifunctional molecules

Georg L. Goebel, Xiaqiu Qiu and Peng Wu

Trends in Pharmacological Sciences, 2022, 43, 866
DOI: 10.1016/j.tips.2022.04.006

Janus kinase (JAK) inhibitors in the treatment of neoplastic and inflammatory disorders

Robert Roskoski

Pharmacological Research, 2022, 183, 106362
DOI: 10.1016/j.phrs.2022.106362

Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy

Dhanushya Gopal, Rajesh Muthuraj, Rex Devasahayam Arokia Balaya, Saptami Kanekar, Iqrar Ahmed and Jaikanth Chandrasekaran

Mol Divers, 2024, 28, 4343
DOI: 10.1007/s11030-024-10819-7

Potent dual EGFR/Her4 tyrosine kinase inhibitors containing novel (1,2-dithiolan-4-yl)acetamides

Tarek S. Mansour, Ranga R. Pallepati and Vishnu Basetti

Bioorganic & Medicinal Chemistry Letters, 2020, 30, 127288
DOI: 10.1016/j.bmcl.2020.127288

Kinase Drug Discovery: Impact of Open Science and Artificial Intelligence

Filip Miljković and Jürgen Bajorath

Mol. Pharmaceutics, 2024, 21, 4849
DOI: 10.1021/acs.molpharmaceut.4c00659

Recent Anti‐angiogenic Drug Discovery Efforts To Combat Cancer

Neha Upadhyay, Kalpana Tilekar, Sabreena Safuan, Alan P. Kumar, Jimmy Stalin, Curzio Ruegg and Ramaa C S

ChemistrySelect, 2021, 6, 5689
DOI: 10.1002/slct.202101792

Ibrutinib inhibition of Bruton protein-tyrosine kinase (BTK) in the treatment of B cell neoplasms

Robert Roskoski

Pharmacological Research, 2016, 113, 395
DOI: 10.1016/j.phrs.2016.09.011

Targeting BCR-Abl in the treatment of Philadelphia-chromosome positive chronic myelogenous leukemia

Robert Roskoski

Pharmacological Research, 2022, 178, 106156
DOI: 10.1016/j.phrs.2022.106156

Structural and molecular insights from dual inhibitors of EGFR and VEGFR2 as a strategy to improve the efficacy of cancer therapy

Krisyanti Budipramana and Frangky Sangande

Chem Biol Drug Des, 2024, 103
DOI: 10.1111/cbdd.14534

Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target─Exploring Options beyond the Flatland

Anna Santura, Janis Müller, Madita Wolter, Ina-Charlotte Tutzschky, Moritz Ruf, Alexander Metz, Anna Sandner, Stefan Merkl, Gerhard Klebe, Serghei Glinca and Paul Czodrowski

J. Chem. Inf. Model., 2026, 66, 2249
DOI: 10.1021/acs.jcim.5c01952

Current kinase inhibitors cover a tiny fraction of fragment space

Hongtao Zhao and Amedeo Caflisch

Bioorganic & Medicinal Chemistry Letters, 2015, 25, 2372
DOI: 10.1016/j.bmcl.2015.04.005

Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors

Sharan K. Bagal, Kiyoyuki Omoto, David C. Blakemore, Peter J. Bungay, James G. Bilsland, Philip J. Clarke, Matthew S. Corbett, Ciaran N. Cronin, J. Jean Cui, Rebecca Dias, Neil J. Flanagan, Samantha E. Greasley, Rachel Grimley, Eric Johnson, David Fengas, Linda Kitching, Michelle L. Kraus, Indrawan McAlpine, Asako Nagata, Gareth J. Waldron and Joseph S. Warmus

J. Med. Chem., 2019, 62, 247
DOI: 10.1021/acs.jmedchem.8b00280

Synthesis, anticancer activity, toxicity evaluation and molecular docking studies of novel phenylaminopyrimidine—(thio)urea hybrids as potential kinase inhibitors

Aslı Türe, Deniz Cansen Kahraman, Rengul Cetin-Atalay, Sinem Helvacıoğlu, Mohammad Charehsaz and İlkay Küçükgüzel

Computational Biology and Chemistry, 2019, 78, 227
DOI: 10.1016/j.compbiolchem.2018.12.003

FDA-approved small molecule kinase inhibitors for cancer treatment (2001–2015): Medical indication, structural optimization, and binding mode Part I

Ying Wang, Xiang Nan, Yanping Duan, Qiuxu Wang, Zhigang Liang and Hanrong Yin

Bioorganic & Medicinal Chemistry, 2024, 111, 117870
DOI: 10.1016/j.bmc.2024.117870

Anaplastic lymphoma kinase (ALK) inhibitors in the treatment of ALK-driven lung cancers

Robert Roskoski

Pharmacological Research, 2017, 117, 343
DOI: 10.1016/j.phrs.2017.01.007

Principles of Kinase Allosteric Inhibition and Pocket Validation

Yue Pan and Mary M. Mader

J. Med. Chem., 2022, 65, 5288
DOI: 10.1021/acs.jmedchem.2c00073