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Results for "

3D

" in MedChemExpress (MCE) Product Catalog:

1628

Inhibitors & Agonists

8

Screening Libraries

2

Fluorescent Dye

127

Biochemical Assay Reagents

11

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3

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4

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17

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37

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1221

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37

Oligonucleotides

Cat. No. Product Name
  • HY-L903
    3D Diverse Fragment Library
    		5,290 compounds

    Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function. 3-dimensionality (3D) diversity is pivotal because the molecular shape is one of the most important factors in molecular recognition by a biomolecule. There is a developing appreciation that 3D fragments could offer opportunities that are not provided by 2D fragments.

    MCE 3D Diverse Fragment Library consists of 5,400 non-flat fragment-like molecules (average Fsp3 value 0.58). More than 4,700 fragment compounds contain at least one chiral center in the structure. The key concepts that underlie the library design were 3D shape, structural diversity, reactive functionality and fragment-like. This 3D Diverse Fragment Library brings higher fragment hit optimization and increases the likelihood to find innovative hits in FBDD.
  • HY-L923
    Ion Channel Lead-like Compound Library
    		9000 compounds

    Ion channels are key proteins on the cell membrane that regulate the flow of ions across membranes. They participate in nearly all physiological processes, including nerve conduction, muscle contraction, heart rhythm, and pain perception. Abnormalities in their function can lead to various serious diseases such as arrhythmia, epilepsy, hypertension, neuropathic pain, and cancer. Therefore, ion channels are highly valuable drug targets—over 15% of approved drugs target ion channels currently, demonstrating their irreplaceable therapeutic value in cardiovascular, neurological, and analgesic fields.

    MCE has collected a library of over 5,000 reported ion channel-related bioactive compounds targeting major sites such as Na+ channels, K+ channels, Ca2+ channels, GABA receptors, iGluRs, and others. Using AI models, these compounds are characterized through both 2D representations (molecular fingerprints, pharmacophores) and 3D representations (3D conformation) to screen for a collection of lead-like compounds highly similar to known active molecules. Additionally, an hERG channel prediction algorithm integrating XGB and ISE mapping strategy is employed to assess and exclude potential cardiotoxicity in the library.. This step significantly reduces safety risks in subsequent screenings, particularly for ion channel drug development related to cardiovascular systems (e.g., Nav1.5, Cav1.2), effectively minimizing failures due to hERG inhibition and serving as a valuable tool for ion channel drug screening.
  • HY-L0106V
    Protein-Protein Interaction Modulators Library
    		2,906 compounds
    Protein-protein interactions (PPIs) play a key role in nearly every biological function and are a promising new class of biological targets for therapeutic intervention. This is a collection of 2,906 diverse compounds designed for discovery of PPI modulators.
  • HY-L033
    Peptidomimetic Library
    		369 compounds

    Peptidomimetics are compounds whose essential elements (pharmacophore) mimic a natural peptide or protein in 3D space and which retain the ability to interact with the biological target and produce the same biological effect. Peptidomimetics are designed to circumvent some of the problems associated with a natural peptide: e.g. stability against proteolysis (duration of activity) and poor bioavailability. Certain other properties, such as receptor selectivity or potency, often can be substantially improved. The design and synthesis of peptidomimetics are most important because of the dominant position peptide and protein-protein interactions play in molecular recognition and signaling, especially in living systems. Hence mimics have great potential in drug discovery.

    MCE Peptidomimetic Library contains 369 compounds including peptoid, α-helix mimetics, β-turn/sheets mimetics, etc. This library is an indispensable tool of structure-activity relationships in drug discovery.

  • HY-L0115V
    Asinex Macrocycles Library
    		10,091 compounds

    ASINEX has elaborated a library of diverse macrocycles using an effective tool box of synthetic methods. The resulting scaffolds are novel, tremendously diverse, medchem-relevant, macrocyclic frameworks.

    Macrocyles tend to be larger than traditional screening molecules which make them perfect discovery tools for targets with shallow or extended binding sites. At the same time, their unique character based on restricted flexibility and ability to form intra-molecular hydrogen bonds allows for design approaches effectively optimizing properties such asaqueous solubility and membrane permeability. Many of these macrocycles have been tested for aqueous and DMSO solubility with cut-offs applied at 10 mM in DMSO and 50 µM in PBS (pH 7.4) followed by PAMPA permeability assay.
  • HY-L0104V
    UORSY New Generation Screening Library
    		1,900,000 compounds
    UORSY New Generation Screening Library contains about 1,900,000 compounds. The library is a revolutionary collection of lead-like molecules with outstanding structural quality and diversity—New Generation Screening Library (NGSL). Its core is decorated with interesting building blocks, including important medicinal fragments such as peptide bonds, amino groups and hydroxyl groups. and designed for discovery of new Voltage-gated calcium channel blockers.
  • HY-L0101V
    FCH Group Screening Library
    		2,244,487 compounds
    FCH Group Screening Library Collection contains about 2,244,487 lead-like compounds for biological screening. This brand new collection comprises polar molecules with pharmacologically important groups such as free carboxylic and amino groups.
  • HY-L165
    Dopamine Receptor Compound Library
    		244 compounds

    Dopamine receptor (DAR), widely distributed in the brain, plays a key role in regulating motor function, motivation, driving force and cognition. The role of DA is mediated by D1-type (D1, D5) and D2-type receptors (D2S, D2L, D3, D4), which are distributed in presynaptic, postsynaptic and extrasynaptic, projection neurons and interneurons. Each receptor has a different function. D1 and D5 receptors couple with G stimulation sites and activate Adenylyl cyclase. The activation of Adenylyl cyclase leads to the production of the second messenger cAMP, which leads to the production of protein kinase A (PKA), which leads to further transcription in the nucleus. D2 to D4 receptors are coupled to G inhibitory sites to inhibit adenylyl cyclase and activate potassium Ion channel. These receptors utilize phosphorylation cascades or direct membrane interactions to affect the functions of voltage-gated and neurotransmitter-gated channels, cytoplasmic enzymes, and transcription factors. Dopamine receptor plays an important role in daily life.

    MCE designs a unique collection of 244 small molecules related to dopamine receptor. It is a good tool for screening drugs from nervous system disease.

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