Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds

Discovery of disubstituted xylylene derivatives as small molecule direct inhibitors of Keap1-Nrf2 protein-protein interaction

(2020) Dhulfiqar Ali Abed et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Synthesis and Evaluation of Noncovalent Naphthalene-Based KEAP1-NRF2 Inhibitors

(2020) Phillip R. Lazzara et al.   ACS Medicinal Chemistry Letters

An open-source drug discovery platform enables ultra-large virtual screens

(2020) Christoph Gorgulla et al.   NATURE

Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction

(2020) Jesus M. Ontoria et al.   ACS Medicinal Chemistry Letters

ID30A-3 (MASSIF-3) – a beamline for macromolecular crystallography at the ESRF with a small intense beam

(2020) David von Stetten et al.   JOURNAL OF SYNCHROTRON RADIATION

A CNS-targeting prodrug strategy for nuclear receptor modulators

(2020) Skylar Ferrara et al.   JOURNAL OF MEDICINAL CHEMISTRY

A hydrogen peroxide responsive prodrug of Keap1-Nrf2 inhibitor for improving oral absorption and selective activation in inflammatory conditions

(2020) Mengchen Lu et al.   Redox Biology

Direct inhibition of Keap1-Nrf2 Protein-Protein interaction as a potential therapeutic strategy for Alzheimer's disease

(2020) Yi Sun et al.   BIOORGANIC CHEMISTRY

Design, Synthesis, and Structure–Activity Relationships of Indoline-Based Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-Like 2 (Keap1-Nrf2) Protein–Protein Interaction Inhibitors

(2020) Hai-Shan Zhou et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 2-oxy-2-phenylacetic acid substituted naphthalene sulfonamide derivatives as potent KEAP1-NRF2 protein-protein interaction inhibitors for inflammatory conditions

(2020) Meng-Chen Lu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Therapeutic targeting of the NRF2 and KEAP1 partnership in chronic diseases

(2019) Antonio Cuadrado et al.   NATURE REVIEWS DRUG DISCOVERY

Structure–Activity and Structure–Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein–Protein Interaction

(2019) Tom D. Heightman et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ranking Hits From Saturation Transfer Difference Nuclear Magnetic Resonance–Based Fragment Screening

(2019) Jonas Aretz et al.   Frontiers in Chemistry

Discovery of a Potent Kelch-Like ECH-Associated Protein 1-Nuclear Factor Erythroid 2-Related Factor 2 (Keap1–Nrf2) Protein–Protein Interaction Inhibitor with Natural Proline Structure as a Cytoprotective Agent against Acetaminophen-Induced Hepatotoxicity

(2019) Meng-Chen Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Comparative Assessment Study of Known Small-Molecule Keap1−Nrf2 Protein–Protein Interaction Inhibitors: Chemical Synthesis, Binding Properties, and Cellular Activity

(2019) Kim T. Tran et al.   JOURNAL OF MEDICINAL CHEMISTRY

Isoquinoline Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability

(2019) Phillip R. Lazzara et al.   JOURNAL OF MEDICINAL CHEMISTRY

Interaction Energetics and Druggability of the Protein–Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2)

(2019) Mengqi Zhong et al.   BIOCHEMISTRY

Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators

(2019) Bin Ma et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Non-covalent Small-Molecule Kelch-like ECH-Associated Protein 1–Nuclear Factor Erythroid 2-Related Factor 2 (Keap1–Nrf2) Inhibitors and Their Potential for Targeting Central Nervous System Diseases

(2018) Jakob S. Pallesen et al.   JOURNAL OF MEDICINAL CHEMISTRY

DIALS: implementation and evaluation of a new integration package

(2018) Graeme Winter et al.   Acta Crystallographica Section D-Structural Biology

Replacement of a Naphthalene Scaffold in Kelch-like ECH-Associated Protein 1 (KEAP1)/Nuclear Factor (Erythroid-derived 2)-like 2 (NRF2) Inhibitors

(2018) Benjamin G. Richardson et al.   JOURNAL OF MEDICINAL CHEMISTRY

AceDRG: a stereochemical description generator for ligands

(2017) Fei Long et al.   Acta Crystallographica Section D-Structural Biology

P13, the EMBL macromolecular crystallography beamline at the low-emittance PETRA III ring for high- and low-energy phasing with variable beam focusing

(2017) Michele Cianci et al.   JOURNAL OF SYNCHROTRON RADIATION

Transcriptional Regulation by Nrf2

(2017) Claudia Tonelli et al.   ANTIOXIDANTS & REDOX SIGNALING

Discovery and Development of Kelch-like ECH-Associated Protein 1. Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein–Protein Interaction Inhibitors: Achievements, Challenges, and Future Directions

(2016) Zheng-Yu Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors

(2016) Madeline E. Kavanagh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening

(2016) Renato Ferreira de Freitas et al.   JOURNAL OF MEDICINAL CHEMISTRY

Monoacidic Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein–Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery

(2016) Thomas G. Davies et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Keap1-Nrf2-ARE Pathway As a Potential Preventive and Therapeutic Target: An Update

(2016) Meng-Chen Lu et al.   MEDICINAL RESEARCH REVIEWS

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists

(2015) Johannes Schiebel et al.   ChemMedChem

Evolutions in fragment-based drug design: the deconstruction–reconstruction approach

(2015) Haijun Chen et al.   DRUG DISCOVERY TODAY

Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators

(2015) Atul D. Jain et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling

(2015) Angelika F. Winkel et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Design, Synthesis, and Evaluation of Triazole Derivatives That Induce Nrf2 Dependent Gene Products and Inhibit the Keap1–Nrf2 Protein–Protein Interaction

(2015) Hélène C. Bertrand et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand deconstruction: Why some fragment binding positions are conserved and others are not

(2015) Dima Kozakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation

(2015) Mikiya Satoh et al.   FEBS Open Bio

Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex

(2014) Eric Jnoff et al.   ChemMedChem

Discovery of Potent Keap1–Nrf2 Protein–Protein Interaction Inhibitor Based on Molecular Binding Determinants Analysis

(2014) Zheng-Yu Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism

(2013) Douglas Marcotte et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Learning from our mistakes: The ‘unknown knowns’ in fragment screening

(2013) Ben J. Davis et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of a small-molecule inhibitor and cellular probe of Keap1–Nrf2 protein–protein interaction

(2013) Longqin Hu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Basis for Cul3 Protein Assembly with the BTB-Kelch Family of E3 Ubiquitin Ligases

(2013) Peter Canning et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Targeting mitochondrial reactive oxygen species as novel therapy for inflammatory diseases and cancers

(2013) Xinyuan Li et al.   Journal of Hematology & Oncology

Novel Pyridinone Derivatives As Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) with High Potency against NNRTI-Resistant HIV-1 Strains

(2013) Amin Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

The macromolecular crystallography beamline I911-3 at the MAX IV laboratory

(2013) Thomas Ursby et al.   JOURNAL OF SYNCHROTRON RADIATION

Kinetic, Thermodynamic, and Structural Characterizations of the Association between Nrf2-DLGex Degron and Keap1

(2013) Toshiaki Fukutomi et al.   MOLECULAR AND CELLULAR BIOLOGY

The 'rule of three' for fragment-based drug discovery: where are we now?

(2013) Harren Jhoti et al.   NATURE REVIEWS DRUG DISCOVERY

Regulatory flexibility in the Nrf2-mediated stress response is conferred by conformational cycling of the Keap1-Nrf2 protein complex

(2013) L. Baird et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Deconstruction of a Nutlin: Dissecting the Binding Determinants of a Potent Protein–Protein Interaction Inhibitor

(2013) David C. Fry et al.   ACS Medicinal Chemistry Letters

Towards automated crystallographic structure refinement withphenix.refine

(2012) Pavel V. Afonine et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Fragment-Based Approaches in Drug Discovery and Chemical Biology

(2012) Duncan E. Scott et al.   BIOCHEMISTRY

ID29: a high-intensity highly automated ESRF beamline for macromolecular crystallography experiments exploiting anomalous scattering

(2012) Daniele de Sanctis et al.   JOURNAL OF SYNCHROTRON RADIATION

Small Molecule Modulators of Keap1-Nrf2-ARE Pathway as Potential Preventive and Therapeutic Agents

(2012) Sadagopan Magesh et al.   MEDICINAL RESEARCH REVIEWS

Data processing and analysis with theautoPROCtoolbox

(2011) Clemens Vonrhein et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Modeling Taylor dispersion injections: Determination of kinetic/affinity interaction constants and diffusion coefficients in label-free biosensing

(2011) John G. Quinn   ANALYTICAL BIOCHEMISTRY

Evaluation of Taylor dispersion injections: Determining kinetic/affinity interaction constants and diffusion coefficients in label-free biosensing

(2011) John G. Quinn   ANALYTICAL BIOCHEMISTRY

The cytoprotective role of the Keap1–Nrf2 pathway

(2011) Liam Baird et al.   ARCHIVES OF TOXICOLOGY

ISPyB: an information management system for synchrotron macromolecular crystallography

(2011) S. Delageniere et al.   BIOINFORMATICS

Stroke research at a crossroad: asking the brain for directions

(2011) Costantino Iadecola et al.   NATURE NEUROSCIENCE

Optimization of data collection taking radiation damage into account

(2010) Gleb P. Bourenkov et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

XDS

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Toward the Rational Design of p53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant

(2010) Nicolas Basse et al.   CHEMISTRY & BIOLOGY

Fragment-Based Deconstruction of Bcl-xLInhibitors

(2010) Sarah Barelier et al.   JOURNAL OF MEDICINAL CHEMISTRY

MxCuBE: a synchrotron beamline control environment customized for macromolecular crystallography experiments

(2010) José Gabadinho et al.   JOURNAL OF SYNCHROTRON RADIATION

Iron-catalyzed selective reduction of nitro compounds to amines

(2010) Leyla Pehlivan et al.   TETRAHEDRON LETTERS

Lipid Oxidation and Peroxidation in CNS Health and Disease: From Molecular Mechanisms to Therapeutic Opportunities

(2009) Rao Muralikrishna Adibhatla et al.   ANTIOXIDANTS & REDOX SIGNALING

Oxidative Stress and Neurodegenerative Diseases: A Review of Upstream and Downstream Antioxidant Therapeutic Options

(2009) Bayani Uttara et al.   Current Neuropharmacology

EDNA: a framework for plugin-based applications applied to X-ray experiment online data analysis

(2009) Marie-Françoise Incardona et al.   JOURNAL OF SYNCHROTRON RADIATION

Inflammatory mechanisms in ischemic stroke: therapeutic approaches

(2009) Shaheen E Lakhan et al.   Journal of Translational Medicine

Affinity of 3-acyl substituted 4-quinolones at the benzodiazepine site of GABAA receptors

(2008) Erik Lager et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Fluorescence Spectroscopic Profiling of Compound Libraries

(2008) Anton Simeonov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Surface Plasmon Resonance Based Assay for the Detection and Characterization of Promiscuous Inhibitors

(2008) Anthony M. Giannetti et al.   JOURNAL OF MEDICINAL CHEMISTRY

Regioselective synthesis of sterically encumbered diaryl ethers based on one-pot cyclizations of 4-aryloxy-1,3-bis(trimethylsilyloxy)-1,3-dienes

(2007) Muhammad A. Rashid et al.   TETRAHEDRON