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Covalent Fragment Library

83 Cited Publications
Customer Review

Based on 83 publication(s) in Google Scholar

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged.

Covalent ligands rely on reactive groups (“warheads”), and new warheads are key to expanding the scope of covalent modalities. Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 8,900 fragment molecules with covalent modification potential, which can target various reactive amino acid residues and can be used for fragment-based covalent drug discovery.

For pre-dissolved solutions, 10 mM for compounds with the solubility not lower than 10 mM, and 2 mM for compounds with solubility between 2 mM and 10 mM.

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Description & Advantages

•   A unique collection of 8,900 fragments that show covalent binding with target proteins for high throughput screening (HTS).

•   Careful choice of warheads: only experimentally confirmed reactivity, no over-reactive warheads, no alternative reactive functionalities.

•   A useful tool for the fragment-based approach to drug discovery (FBDD).

•   All compounds are available off the shelf.

•   LCMS or NMR validated to ensure high purity and quality.

Product Details

Formulation

This fragment library containing fragments with various warheads targeting different covalent residues.

Solution: 8,461 compounds supplied in 10 mM solution, 1 compounds supplied in 2 mM solution.

Container

96- or 384-well Plate with Peelable Foil Seal; 96-well Format Sample Storage Tube With Screw Cap and Optional 2D Barcode.

Storage
-80°C
Shipping
Blue ice or dry ice

Documentation

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Composition

Biochemical Assay Reagents (229)

Drug Intermediate (130)

Environmental Pollutants (19)

Endogenous Metabolite (18)

MOFs (18)

PROTAC Linkers (17)

Bacterial (15)

Fungal (15)

Fluorescent Dye (10)

ADC Linker (8)

Apoptosis (8)

Drug Derivative (7)

Reactive Oxygen Species (ROS) (7)

NF-κB (5)

COX (4)

Drug Metabolite (4)

Isotope-Labeled Compounds (4)

Parasite (4)

Akt (3)

Aldehyde Dehydrogenase (ALDH) (3)

Amino Acid Derivatives (3)

Antibiotic (3)

p38 MAPK (3)

Caspase (2)

Cytochrome P450 (2)

ERK (2)

GABA Receptor (2)

HSV (2)

Insecticide (2)

JNK (2)

MMP (2)

Monoamine Oxidase (2)

Nucleoside Antimetabolite/Analog (2)

Phosphodiesterase (PDE) (2)

PI3K (2)

Ras (2)

Tyrosinase (2)

5-HT Receptor (1)

Adenosine Receptor (1)

Amyloid-β (1)

Calcium Channel (1)

CaMK (1)

Carbonic Anhydrase (1)

Carboxylesterase (CES) (1)

Carnitine Palmitoyltransferase (CPT) (1)

Casein Kinase (1)

Complement System (1)

DNA/RNA Synthesis (1)

E1/E2/E3 Enzyme (1)

EGFR (1)

Epigenetic Reader Domain (1)

Estrogen Receptor/ERR (1)

FAAH (1)

Ferroptosis (1)

FLT3 (1)

Hemoglobin (1)

Histamine Receptor (1)

Histone Methyltransferase (1)

HIV (1)

IKK (1)

IKZF Family (1)

Indoleamine 2,3-Dioxygenase (IDO) (1)

Influenza Virus (1)

Interleukin Related (1)

IRE1 (1)

Ligands for E3 Ligase (1)

Ligands for Target Protein for PROTAC (1)

Mitochondrial Metabolism (1)

Mitophagy (1)

Molecular Glues (1)

NO Synthase (1)

PAI-1 (1)

Phosphatase (1)

Pim (1)

PPAR (1)

Pregnane X Receptor (PXR) (1)

Prostaglandin Receptor (1)

SARS-CoV (1)

Ser/Thr Protease (1)

Sodium Channel (1)

Xanthine Oxidase (1)

α-synuclein (1)

Others (7)

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