cBinderDB: a covalent binding agent database

J Du, X Yan, Z Liu, L Cui, P Ding, X Tan, X Li… - …, 2017 - academic.oup.com
covalent binding interactions. Hence, we initiated this covalent binder database (cBinderDB)…
A text mining toolkit was developed to systematically collect, validate and annotate covalent

CovBinderInPDB: A structure-based covalent binder database

XK Guo, Y Zhang - Journal of chemical information and modeling, 2022 - ACS Publications
… (27) Recently, Hou et al. established the CovalentInDB database of 4511 covalent inhibitors
for 280 protein targets, among which covalent binding mechanisms of 842 compounds (…

CovBinderInPDB: A Structure-Based Covalent Binder Database and Its Applications

X Guo - 2023 - search.proquest.com
… are covalent binders because they form covalent bonds with the side chains of the amino acid
residues in the binding … the decommissioned cBinderDB database of 527 covalent binders …

CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors

H Du, J Gao, G Weng, J Ding, X Chai… - Nucleic acids …, 2021 - academic.oup.com
… , cBinderDB is not accessible anymore. In this study, we developed Covalent Inhibitor
Database (… residues and inherent covalent binding sites and (ii) small covalent inhibitors that …

CovPDB: a high-resolution coverage of the covalent protein–ligand interactome

M Gao, AFA Moumbock, A Qaseem, Q Xu… - Nucleic Acids …, 2022 - academic.oup.com
… Herein, we report CovPDB, the first database solely dedicated to high-resolution … a covalent
bonding mechanism not until long after their market approval (1,2). Conversely, covalent

Systematic studies on the protocol and criteria for selecting a covalent docking tool

C Wen, X Yan, Q Gu, J Du, D Wu, Y Lu, H Zhou, J Xu - Molecules, 2019 - mdpi.com
… [22,23], and they did well in simulating the covalent bonds between a protein and a metal
species; our work focuses on common … We will update the BCDE database when possible. …

Electrophilic warheads in covalent drug discovery: An overview

N Péczka, Z Orgován, P Ábrányi-Balogh… - Expert Opinion on …, 2022 - Taylor & Francis
Covalent binding can overcome this challenge in some … was cBinderDB [Citation19],
containing data from 527 covalent binders and 190 related protein targets, however, this database

Constructing Innovative Covalent and Noncovalent Compound Libraries: Insights from 3D Protein–Ligand Interactions

X Xu, W Han, X Ning, C Zang, C Xu… - Journal of Chemical …, 2024 - ACS Publications
… used DeLinker for fragment replacement in the covalent binding portion of covalent
adducts. … Databases used in this study could be accessed as follows: ChEMBL(https://www.ebi.ac.uk/…

CHARMM-GUI PDB Reader and Manipulator: Covalent Ligand Modeling and Simulation

L Kong, SJ Park, W Im - Journal of Molecular Biology, 2024 - Elsevier
… to combine a non-covalent binding scaffold with an … databases to integrate published
covalent modifiers to better serve the demand of structure-based virtual screening: cBinderDB, 10 …

A road map for prioritizing warheads for cysteine targeting covalent inhibitors

P Abranyi-Balogh, L Petri, T Imre, P Szijj… - European journal of …, 2018 - Elsevier
… of the targeted proteins by forming covalent bonds with nucleophilic amino acid residues [1]. …
Statistics for covalent binders available in the CBinder database, chemical structure of the …