structural control compound

Natural products are small-molecule compounds produced in nature, derived from animals, plants, and microorganisms, including both primary and secondary metabolites. With their structural diversity and favorable biological activities, natural products have long been an important source for drug discovery. Traditional natural product research has often focused on isolating single active components, whereas metabolomics emphasizes a holistic approach—comprehensively detecting all metabolites in a sample and systematically capturing both known and unknown constituents. Consequently, mass spectrometry‑based metabolomics databases have become a key technological support for screening known components and identifying unknown compounds from natural sources.

MCE Mass Spectrometry Natural Product Library contains 4,460 natural products, covering multiple structural classes, including sugars and glycosides, phenylpropanoids, quinones, flavonoids, terpenoids, etc. All compounds have undergone rigorous quality control by LC/MS and other analytical methods, and can serve as high‑purity reference standards for metabolite identification.

In modern drug discovery and chemical biology research, the azide group (-N₃) is an important functional moiety that is widely used in click chemistry, biomolecular labeling, drug delivery systems, and prodrug design due to its unique reactivity and bioorthogonality.

The MCE Azide Structural Compound Library contains 100 compounds featuring -N₃ functional groups. It is designed for the construction of click chemistry reaction systems and the subsequent development of functional molecules. This library enables the rapid assembly of targeting ligands, linkers, and functional molecular modules, thereby accelerating PROTAC assembly, optimization of antibody-drug conjugate (ADC) linkers, and the development of biological labeling probes. In addition, the high reaction selectivity and excellent biocompatibility of the azide group allow it to maintain stable reactivity even in complex biological environments, improving controllability and efficiency in drug design. It serves as an indispensable molecular tool in modern medicinal chemistry and chemical biology research.

DEL technology enables the simultaneous screening of millions or billions of compounds in a single tube by covalently linking each small molecule with a unique DNA sequence. Traditional DEL screening primarily focuses on identifying non-covalent binding molecules, where interactions with the target are reversible. In contrast, DNA‑encoded covalent library is an ultra‑high‑throughput screening library developed on the basis of conventional DNA‑encoded library technology. It incorporates controllable electrophilic covalent warheads capable of forming irreversible covalent bonds with amino acid residues at the active sites of target proteins, including Cys, Lys, Ser, Tyr, and others. This covalent binding enhances binding affinity, prolongs residence time at the target site, and has the potential to overcome challenges associated with traditional non-covalent inhibitors, such as drug resistance or off-target effects.

Each compound in the library contains both a binding domain and an electrophilic warhead. It first recognizes and binds to the target through non covalent interactions, and then forms a stable covalent bond with key amino acid residues to achieve irreversible inhibition. This library is specifically designed for the discovery of potent, long lasting, and highly selective covalent inhibitors, particularly for undruggable targets such as kinases, GPCRs, proteases, and mutant oncoproteins. Each molecule is uniquely labeled with a DNA barcode for molecular identification and sequencing decoding.

This library is an advanced and highly diverse collection, consists of 35 independent sub-libraries with a total scaleof 14 million compounds, It incorporates over 14 experimentally validated covalent warheads capable of targeting cysteine, lysine, arginine, aspartic acid and glutamic acid. This library is constructed with diverse drug like core scaffolds and integrated controllable covalent warheads, it features structural diversity, reaction spec