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ProteomicsDiscovery of novel covalent ligands with AlphaFold3
Covalent inhibitors are a prominent modality for research and therapeutic tools. However, a scarcity of computational methods for their discovery slows progress in this field. AI models such as AlphaFold3 (AF3) have shown accuracy in ligand pose prediction, but their applicability for virtual screen...
ORGANISM(S): Homo sapiens (Human) 
2026-04-06 | PXD072258 | Pride
Btk Alphafold 
ProteomicsA simple method for developing lysine targeted covalent protein reagents
In this project we developed phosphopeptides functionalized with methacrylate ester warheads installed on a cysteine residue, which bind covalently to the protein 14-3-3 sigma. We characterized the binding of these peptides to 14-3-3 proteins in A549 lysates as well as off-targets. We prepared bioti...
ORGANISM(S): Homo sapiens (Human) 
2024-01-26 | PXD044294 | Pride
Peptides Covalent probes 
ProteomicsA simple method for developing lysine targeted covalent protein reagents
In this project we developed phosphopeptides functionalized with methacrylate ester warheads installed on a cysteine residue, which bind covalently to the protein 14-3-3 sigma. We prepared complexes of the purified protein with the peptides and used trypsin digestion and LC-MSMS to elucidate the bin...
ORGANISM(S): Homo sapiens (Human) 
2024-01-26 | PXD044257 | Pride
Peptides Covalent probes 
ProteomicsThiohaloacetamide electrophiles proteomics - peptide-directed tests on HEK lysates
HEK-293 lysates were treated with chloroacetamide, fluoroacetamide and their equivalent thiohalo acetamide probes to determine the peptides and residues labeled by the probes.
ORGANISM(S): Homo sapiens (Human) 
2026-09-07 | PXD069527 | Pride
Fluoroacetamide Chloroacetamide Hek 
ProteomicsProteomic selectivity of BTK-targetting probes derivatizes with thiohaloacetamide warheads
Mino cell lysates were incubated with alkyne-modified probes derived from ibrutinib, containing either acrylamide, chloro/fluoro acetamide or thiochloro/thiofluoro acetamide warheads. The reacted proteins were enriched and quantified using DIA.
ORGANISM(S): Homo sapiens (Human) 
2026-09-07 | PXD069336 | Pride
Ibrutinib Btk Alkyne probe 
ProteomicsThioamide-warheads with enhanced cysteine reactivity and specificity for targeted covalent inhibitors
Targeted covalent inhibitors (TCIs) form covalent bond with their target that requires tailored reactive functionalities identified as warheads. Here we present a versatile approach changing carboxamide functions with thioamides that transforms known warheads to softer electrophiles enhancing reacti...
ORGANISM(S): Homo sapiens (Human) 
2026-09-07 | PXD054470 | Pride
Warhead Proteomics Cystein Covalent inhibitors 
ProteomicsSulfamate acetamides as self-immolative electrophiles for covalent ligand- directed release chemistry
Electrophiles for covalent inhibitors that are suitable for in vivo administration are rare. While acrylamides are prevalent in FDA approved covalent drugs, chloroacetamides are considered too reactive for such purposes. We report sulfamate-based electrophiles that maintain chloroacetamide-like geom...
ORGANISM(S): Homo sapiens (Human) 
2023-03-11 | PXD038301 | Pride
Human Chemical probes Isodtb 
ProteomicsSulfamate acetamides as self-immolative electrophiles for covalent ligand- directed release chemistry - Pull Down data
Electrophiles for covalent inhibitors that are suitable for in vivo administration are rare. While acrylamides are prevalent in FDA approved covalent drugs, chloroacetamides are considered too reactive for such purposes. We report sulfamate-based electrophiles that maintain chloroacetamide-like geom...
ORGANISM(S): Homo sapiens (Human) 
2023-03-11 | PXD038375 | Pride
Human Pull down Chemical probes 
UnknownSARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids.
Not available
S-EPMC8709832 | biostudies-literature
UnknownOpen science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Not available
S-EPMC7615835 | biostudies-literature
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