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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
35 Results for "
binding modes
" in MedChemExpress (MCE) Product Catalog:
Products (35)
35 Results for "binding modes" in MCE Product Catalog:
Cat. No.: HY-P2138
CAS No.: 124020-62-8
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Cat. No.: HY-161059
CAS No.: 2416593-55-8
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ZB-R-55 is an orally active and selective dual-mode RIPK1 inhibitor with RIPK1 IC50 values of 5.7 nM. ZB-R-55 occupies both the allosteric and ATP binding sites of RIPK1. ZB-R-55 inhibits necroptosis in cancer cells. ZB-R-55 can be used for the research of systemic inflammatory response syndrome and sepsis .
Cat. No.: HY-10061A
CAS No.: 477956-38-0
Synonyms: AZD-3355 napadisylate
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Lesogaberan (AZD-3355) napadisylate is a potent and selective GABAB receptor agonist with an EC50 of 8.6 nM for human recombinant GABAB receptors. The affinity (Kis) of Lesogaberan napadisylate for rat GABAB and GABAA receptors, as measured by displacement of [ 3H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan napadisylate inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action .
Cat. No.: HY-N21640A
CAS No.: 2113766-69-9
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Cat. No.: HY-137626A
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Sp-ATPαS tetrasodium is a thiophosphonate analogue of ATP. Sp-ATPαS tetrasodium is a competitive antagonist of the human P2Y1 receptor and can inhibit the calcium signal induced by ADP. Sp-ATPαS tetrasodium has higher metabolic stability than ATP. Sp-ATPαS tetrasodium can be used to study the binding mode of metal-nucleotide in enzymatic reactions .
Cat. No.: HY-186283
CAS No.: 2719667-13-5
GNE-0749 is an orally active pan-RAF inhibitor with a Ki value of 0.061 nM against CRAF. GNE-0749 inhibits RAF dimer signaling via a DFG-out/αC-helix-in binding mode, prevents paradoxical activation of the MAPK pathway, and suppresses downstream MEK/ERK/RSK signal transduction. GNE-0749 can be used in studies related to KRAS G12C mutation-driven cancers .
Cat. No.: HY-10061BR
CAS No.: 2925644-17-1
Synonyms: AZD-3355 hydrochloride (Standard)
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Lesogaberan (hydrochloride) (Standard) is the analytical standard of Lesogaberan (hydrochloride) (HY-10061B). This product is intended for research and analytical applications. Lesogaberan (AZD-3355) hydrochloride is a potent and selective GABAB receptor agonist with an EC50 of 8.6 nM for human recombinant GABAB receptor. The affinity (Kis) of Lesogaberan hydrochloride for rat GABAB and GABAA receptors, as measured by displacement of [3H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan hydrochloride inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action .
Cat. No.: HY-124388
CAS No.: 1396397-03-7
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PDE4-IN-20 is a selective submicromolar phosphodiesterase-4 (PDE4) inhibitor with anti-TNF-α properties. PDE4-IN-20 exhibits significant biological activity in vitro and in vivo. The mechanism of action of PDE4-IN-20 is supported by molecular modeling studies, which reveal its binding mode with PDE4. PDE4-IN-20 was optimized in further conformational analysis and showed pharmacological characteristics similar to those of known PDE4 inhibitors .
Cat. No.: HY-115894
CAS No.: 423732-11-0
DapL-IN-1 is an inhibitor of L,L-diaminoheptanoic acid aminotransferase (DapL) with the characteristics of inhibiting DapL activity in bacteria and plants. DapL-IN-1 can be used to design and discover new biocides such as antibiotics, herbicides or algaecides with the potential to be non-toxic to animals. DapL-IN-1 shows differential sensitivity in inhibiting different DapL homologues, which can provide important information for further drug development. DapL-IN-1 may affect its biological activity by affecting the interaction with residues adjacent to the active site, which may lead to different binding modes .
Cat. No.: HY-181610
CAS No.: 3112883-32-3
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SDH-IN-45 is a succinate dehydrogenase BcSDH inhibitor and mycelial growth inhibitor targeting Botrytis cinerea, with an IC50 of 5.97 μg/mL against Botrytis cinerea. SDH-IN-45 inhibits succinate dehydrogenase, a component of the mitochondrial electron transport chain, via a unique binding mode, thereby regulating fungal energy metabolism. SDH-IN-45 causes morphological damage to Botrytis cinerea mycelia, leading to collapse and shrinkage of mycelial structures. SDH-IN-45 exhibits in vitro fungicidal activity against Botrytis cinerea. SDH-IN-45 can be used in research related to cucumber gray mold .
Cat. No.: HY-181966
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Sideromycin 7 is an antibacterial agent. Sideromycin 7 forms a 7-Bi 3+ coordination complex with bismuth citrate, exerting a three-pronged antibacterial mode of action: direct DNA binding to induce damage and arrest replication, suppression of KdpC synthesis to block KdpFABC-mediated potas-sium transport, and inhibition of ATP production. Sideromycin 7 exhibits potent antibacterial activity against Ciprofloxacin (HY-B0356)-resistant Pseudomonas aeruginosa strains. Sideromycin 7 exerts antibiofilm activity against Pseudomonas aeruginosa. Sideromycin 7 can be used for the research of ciprofloxacin-resistant Pseudomonas aeruginosa infection .
Cat. No.: HY-L152
5,077 compounds
19F-NMR has proved to be a detection mode in fragment-based drug discovery (FBDD) for studies of protein structure and interactions. 19F shows high sensitivity for NMR detection, and the exquisite sensitivity of 19F chemical shifts and linewidths to ligand binding all make it a valuable approach in FBDD.F (Fluorine) -Fragments can be used for 19F-NMR detection after binding to target proteins, and can be used as an effective 19F-NMR tool for FBDD.
MCE designs a unique collection of 5,077 F-fragments, all of which obey a heuristic rule called the “Rule of Three (RO3)”, in which molecular weight ≤300 Da, the number of hydrogen bond donors (H-donors) ≤3, the number of hydrogen bond acceptors (H-acceptors) is ≤3 and cLogP is ≤3. This F-fragments library is an important source of lead-like drugs.
Cat. No.: HY-181519
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ALR2/α-GLY-IN-1 is a potent dual-target inhibitor that targets aldose reductase ALR2 and α-glucosidase (IC50 values are 0.72 μM and 0.82 μM, respectively; Ki values are 1.67 μM and 1.37 μM, respectively). ALR2/α-GLY-IN-1 also acts as a DNA binder, which stably interacts with calf thymus double-stranded DNA through non-covalent interactions such as groove-binding mode and water-bridged hydrogen bonds. ALR2/α-GLY-IN-1 can be used in studies related to diabetes and its complications .
Cat. No.: HY-187173
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CAXII-IN-4 is a human carbonic anhydrase XII (hCA XII) inhibitor with Ki values of 4.9, 3079, 62.5 and 58.4 nM against hCA XII, hCA I, hCA II and hCA IX, respectively, showing high selectivity toward tumor-associated hCA XII. CAXII-IN-4 binds to the active site of hCA XII via a classic sulfamide binding mode, coordinates with Zn 2+, forms a hydrogen bond with Ser133, and stabilizes the enzyme complex to reduce structural deviation. CAXII-IN-4 possesses both lipophilicity and polarity, and is predicted to have superior membrane permeability and oral absorbability. CAXII-IN-4 can be used in studies related to tumor-associated carbonic anhydrase inhibition .
Cat. No.: HY-L906
646 compounds
On May 15, 2024, "Dimerization and antidepressant recognition at noradrenaline transporter" was published online by Nature. The research findings were an effort from Shanghai Institute of Materia Medica, Chinese Academy of Sciences. This study unraveled the important neural system target - the noradrenaline transporter (NET), obtaining the binding modes of human NET homodimers with the natural substrate norepinephrine (NE) and six selective antidepressants. It laid an important theoretical foundation for understanding the physiological regulation mechanisms of NET and other monoamine transporters.
The Norepinephrine Transporter (NET) Compound Library is obtained by computer-aided virtual screening based on the HY-L901 compound library . The specific screening process includes molecular docking screening, key pharmacophore screening, and CNS-MPO screening, which can be used for new drug discovery targeting the noradrenaline transporter.
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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
