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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
225 Results for "
Docking
" in MedChemExpress (MCE) Product Catalog:
Products (225)
225 Results for "Docking" in MCE Product Catalog:
Cat. No.: HY-RS17827
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Dock5 Mouse Pre-designed siRNA Set A contains three designed siRNAs for Dock5 gene (Mouse), as well as a negative control, a positive control, and a FAM-labeled negative control.
Cat. No.: HY-RS21558
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Dock7 Mouse Pre-designed siRNA Set A contains three designed siRNAs for Dock7 gene (Mouse), as well as a negative control, a positive control, and a FAM-labeled negative control.
Cat. No.: HY-L907
12,373 compounds
The most prominent mechanism of action of kinase inhibitors is their competition with ATP by binding to the hinge region of the kinase protein. Once the kinase is blocked by an inhibitor, it loses the ability to transfer phosphate groups from ATP to other molecules, resulting in the loss of kinase activity.
The hinge-binding region of kinase inhibitors mimics the interaction pattern between the ATP nucleobase and the kinase. MCE extracted thousands of kinase inhibitors from the ChEMBL database and isolated their molecular fragments. In certain cases, the amino and amide groups on the molecular fragments are crucial for binding in the hinge region. Therefore, we enhanced the diversity of the collected results by adding these two groups to unoccupied positions on the ring system. Subsequently, the fragments were assessed for their hinge region binding ability via docking at distinct kinases, we also applied pharmacophore constraints to ensure interactions with key amino acids in the kinase hinge region, ultimately obtaining kinase-related molecular fragments.
MCE provides over 12,373 kinase fragment molecules that meet the above requirements and are available off the shelf, serving as an effective tool for screening and developing drugs targeting kinases.
Cat. No.: HY-L918
317 compounds
Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms.
Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases.
Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 317 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.
Cat. No.: HY-N20679
CAS No.: 31025-53-3
Synonyms: Chrysin 7-β--D-glucoside
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Cat. No.: HY-179121
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AChE-IN-97 (compound 7e) is a cholinesterase inhibitor. AChE-IN-97 exhibits AChE and BChE inhibitory activity through molecular docking. AChE-IN-97 can be used for research on neurological conditions .
Cat. No.: HY-N8075
CAS No.: 123549-17-7
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Cat. No.: HY-N21629
CAS No.: 1011528-67-8
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Cat. No.: HY-179522
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EGFR-IN-186 is a potent inhibitor of EGFR with an IC50 of 0.065 µM. EGFR-IN-186 also exhibits inhibitory activity against EGFR L858R (IC50 = 0.528 µM) and EGFR T790M (IC50 = 0.465 µM). EGFR-IN-186 induces apoptosis by increasing Bax and caspase-3 levels and down-regulating Bcl-2 expression level. EGFR-IN-186 can be used for the research of non-small cell lung cancer (NSCLC) .
Cat. No.: HY-172160
CAS No.: 906437-59-0
HER2-IN-21 (compound 657994) is a human epidermal growth factor receptor 2 (HER2) inhibitor, with an IC50 of 3.85 μM .
Cat. No.: HY-118260
CAS No.: 130905-04-3
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Phendioxan is a compound with binding activity at the α(1)-adrenaline receptor subtype. The facilitated membrane diffusion of phendioxan is thought to be associated with improved α(1d)-AR affinity. Docking simulations of phendioxan at biological targets supported the stoichiometric analysis and revealed the importance of polar, electrostatic, hydrophobic, and shape effects of its phenoxy terminal orthogonal substituents on ligand binding .
Cat. No.: HY-181176
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DEMAMP is an antioxidant. DEMAMP exhibits scavenging effects on DPPH and H2O2 free radicals, with IC50 values of 0.60 and 0.48 mg/mL, respectively. Molecular docking simulations show that DEMAMP potently inhibits NADPH oxidase and the Mpro and RdRp proteins of SARS-CoV-2, and ADMET analysis confirms that it has favorable oral bioavailability. DEMAMP can be used in studies related to COVID-19 .
Cat. No.: HY-102078R
CAS No.: 303094-67-9
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ZINC69391 (Standard) is the analytical standard of ZINC69391 (HY-102078). This product is intended for research and analytical applications. ZINC69391, a specific Rac1 inhibitor, interferes with Rac1-GEF interaction by masking Trp56 residue on Rac1 surface. ZINC69391 interferes with the interaction of Rac1 with Dock180 and reduces Rac1-GTP levels. ZINC69391 induces apoptosis, and shows antiproliferative and antimetastatic effects .
Cat. No.: HY-161755
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Anticancer agent 232 (compound 12f) is a glycohybrid designed using 1-azidoglycosides derived from d-glucose, d-galactose, and d-mannose. The IC50 values of anticancer agent 232 against MCF-7 and MDA-MB231 cells are 1.05 μM and 18.03 μM, respectively .
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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
