ArticleNucleic acids research2021
CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors.
Article in Nucleic acids research, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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30 citing papers in PubMed, 75 citations in OpenAlex.
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- Synthesis, Functionalization, and Reactivity of Vinyl Sulfondiimidamides.Angewandte Chemie (International ed. in English) · 2026Article
- Article
- CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening.Acta pharmaceutica Sinica. B · 2025Article
- COOKIE-Pro: covalent inhibitor binding kinetics profiling on the proteome scale.Nature communications · 2025Article
- MAI-TargetFisher: A proteome-wide drug target prediction method synergetically enhanced by artificial intelligence and physical modeling.Acta pharmacologica Sinica · 2025Article
- Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChem.Journal of chemical information and modeling · 2025Article
- Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors.Journal of chemical information and modeling · 2024Article
- CHARMM-GUI PDB Reader and Manipulator: Covalent Ligand Modeling and Simulation.Journal of molecular biology · 2024Article
- Glutathione dynamics in subcellular compartments and implications for drug development.Current opinion in chemical biology · 2024Review
- Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality.ACS central science · 2024Article
- Structure-Based Identification of Kelch-like ECH-Associated Protein 1 as a Pharmacological Target of Electrophile-Containing Catechol-ACS pharmacology & translational science · 2024Article
- Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp.JACS Au · 2024Article
- SingPro: a knowledge base providing single-cell proteomic data.Nucleic acids research · 2024Article
- TEFDTA: a transformer encoder and fingerprint representation combined prediction method for bonded and non-bonded drug-target affinities.Bioinformatics (Oxford, England) · 2024Article
- Two-Step Covalent Docking with Attracting Cavities.Journal of chemical information and modeling · 2023Article
- Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors.Future science OA · 2023Article
- Neuroprotective actions of a fatty acid nitroalkene in Parkinson's disease.NPJ Parkinson's disease · 2023Article
- Activation-Free Sulfonyl Fluoride Probes for Fragment Screening.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
10 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Inhibitors that form covalent bonds with their targets have traditionally been considered highly adventurous due to their potential off-target effects and toxicity concerns. However, with the clinical validation and approval of many covalent inhibitors during the past decade, design and discovery of novel covalent inhibitors have attracted increasing attention. A large amount of scattered experimental data for covalent inhibitors have been reported, but a resource by integrating the experimental information for covalent inhibitor discovery is still lacking. In this study, we presented Covalent Inhibitor Database (CovalentInDB), the largest online database that provides the structural information and experimental data for covalent inhibitors. CovalentInDB contains 4511 covalent inhibitors (including 68 approved drugs) with 57 different reactive warheads for 280 protein targets. The crystal structures of some of the proteins bound with a covalent inhibitor are provided to visualize the protein-ligand interactions around the binding site. Each covalent inhibitor is annotated with the structure, warhead, experimental bioactivity, physicochemical properties, etc. Moreover, CovalentInDB provides the covalent reaction mechanism and the corresponding experimental verification methods for each inhibitor towards its target. High-quality datasets are downloadable for users to evaluate and develop computational methods for covalent drug design. CovalentInDB is freely accessible at http://cadd.zju.edu.cn/cidb/.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.