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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
4 Results for "
Computational studies
" in MedChemExpress (MCE) Product Catalog:
Products (4)
4 Results for "Computational studies" in MCE Product Catalog:
Cat. No.: HY-19094
CAS No.: 124750-95-4
Target:
Research Areas:
DuP-532 is an angiotensin type 1 receptor antagonist with potential activity in the suppression of hypertension and heart failure. DuP-532 can react with a range of aryl and heteroaryl halides to form perfluoroalkyl(hetero)arenes in moderate to high yields. Computational studies of DuP-532 suggest that coordination of a second phenyl ring ligand may lower the energy barrier for decarboxylation of perfluorocarboxylates, thereby promoting the perfluoroalkylation reaction .
Cat. No.: HY-19267
CAS No.: 172407-17-9
Target:
Research Areas:
Ro-48-6791 is a compound that may have the activity of activating opioid receptors. Computational studies have found that it may bind to and activate opioid receptors, and may mediate or increase their related physiological effects and side effects.
Cat. No.: HY-187805
CAS No.: 1022924-71-5
CID-145925339 is a binder of fatty acid-binding protein 4 (FABP4). CID-145925339 binds to the active site of FABP4 and forms stable interactions with key amino acid residues of this protein. Computational prediction shows that CID-145925339 inhibits FABP4, which is overexpressed in colorectal adenocarcinoma, with favorable druglike properties and no obvious toxicity. CID-145925339 can be used in studies related to colorectal adenocarcinoma .
Cat. No.: HY-L952
11059 compounds
Chirality can significantly influence drug–target affinity, subtype selectivity, and toxicological profiles. The thalidomide tragedy highlights the profound biological consequences of stereochemistry, making stereochemical evaluation essential in early drug discovery. Three Nobel Prizes in Chemistry—in 2001, 2021, and 2026—have advanced our understanding of chirality, from asymmetric catalysis and stereoselective synthesis to asymmetric autocatalysis and nonlinear effects that explain the propagation and amplification of chiral signals.
Enantiomers (R/S) can exhibit distinct target-binding affinities, subtype selectivity, and pharmacokinetic properties. This library supports enantiomer-specific binding studies using affinity selection–mass spectrometry (AS-MS) and other screening platforms.
Library Highlights: Comprising 2,792 structurally diverse small molecules, the library offers broad chemical space coverage and lead-like physicochemical properties. It supports high-throughput screening across therapeutic targets, hit identification, and preliminary structure–activity relationship (SAR) studies. Complementary stereochemical characterization services facilitate seamless integration into lead optimization programs.
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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
