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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
14 Results for "
fingerprints
" in MedChemExpress (MCE) Product Catalog:
Products (14)
14 Results for "fingerprints" in MCE Product Catalog:
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1 Cited Publications
Cat. No.: HY-N13015
CAS No.: 34199-21-8
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Cat. No.: HY-W134423
CAS No.: 9002-18-0
Cat. No.: HY-N1959
CAS No.: 130508-46-2
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Cat. No.: HY-147036
CAS No.: 825647-78-7
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TTP-6171 is a non-covalent inhibitor of Monkeypox virus I7L protease, and it can be used for research on poxvirus infections .
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Crocein Scarlet 7B is a chemical dye and used to detect bloody fingerprints .
Cat. No.: HY-L0107V
13,236 compounds
Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Nowadays, new drugs based on Natural products are successfully applied to treat tumors, viral and bacterial diseases, and nervous disorders.
In response to the current drug discovery demand, we created this natural product-like compound library with 13,236 in-stock synthetic compounds similar to natural ones. The library was designed by 2D fingerprint similarity filtering, chemical descriptor-based and natural-likeness scoring selection. These compounds are useful tools for high throughput screening (HTS) and high content screening (HCS) programs.
Cat. No.: HY-N11435
CAS No.: 131623-14-8
Synonyms: Forbesoside
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Cat. No.: HY-183056
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P2X3 antagonist 40 is a P2X3 antagonist with a human P2X3 receptor pIC50 < 4.52. P2X3 antagonist 40 can be used for research on ATP-mediated proinflammatory fingerprint, including overactive bladder, pain, and chronic cough .
Cat. No.: HY-L912V0
10,000,000 compounds
With MCE's 40,662 BBs, covering around 273 reaction types, more than 40 million molecules were generated. Compounds which comply with Ro5 criteria were selected. Inappropriate chemical structures, such as PAINS motifs and synthetically difficult accessible, were removed. Based on Morgan Fingerprint, molecular clustering analysis was carried out, and molecules close to each clustering center were extracted to form this drug-like and synthesizable diversity library. These selected molecules have 805,822 unique Bemis-Murcko Scaffolds (BMS) with diversified chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening and novel lead discovery.
Cat. No.: HY-L910V
50,000 compounds
MegaUni 50K Virtual Diversity Library consists of 50,000 novel, synthetically accessible, lead-like compounds. With MCE's 40,662 Building Blocks, covering around 273 reaction types, more than 40 million molecules were generated. Based on Morgan Fingerprint and Tanimoto Coefficient, molecular clustering analysis was carried out, and molecules closest to each clustering center were extracted to form a drug-like and synthesizable diversity library. The selected 50,000 drug-like molecules have 46,744 unique Bemis-Murcko Scaffolds (BMS), each containing only 1-3 compounds. This diverse library is highly recommended for virtual screening and novel lead discovery.
Cat. No.: HY-L923
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.
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
