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Results for "

docking studies

" in MedChemExpress (MCE) Product Catalog:

14

Inhibitors & Agonists

1

Screening Libraries

3

Biochemical Assay Reagents

2

Natural
Products

Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-Y0775
    1-Bromo-2,5-pyrrolidinedione

    		Biochemical Assay Reagents Collagen Others
    1-Bromo-2,5-pyrrolidinedione is a collagen protein ligand in docking experiments. 1-Bromo-2,5-pyrrolidinedione can be used to study wound healing-related diseases .
    1-Bromo-2,5-pyrrolidinedione
  • HY-N16395
    Jensenone

    		SARS-CoV Virus Protease Infection
    Jensenone is an acylphloroglucinol derivative. Jensenone binds to COVID-19 proteinase in molecular docking studies. Jensenone can be used as a COVID-19 Mpro inhibitor .
    Jensenone
  • HY-178955
    EGFR-IN-182

    		EGFR HSP PI3K Caspase Apoptosis CDK ERK Akt Cancer
    EGFR-IN-182 (Compound 4) is an EGFR inhibitor with an IC50 value of 199 nM. EGFR-IN-182 inhibits HSP90 and PI3K, with IC50 values of 5.007 and 13.596 μM respectively. EGFR-IN-182 exhibits strong anti-proliferative activity against MCF-7 and MDA-MB-231 cells. EGFR-IN-182 downregulates Cyclin D1, inducing cell cycle arrest; it enhances the activity of caspase-9, inducing cell apoptosis. EGFR-IN-182 downregulates the expressions of ERK and AKT. EGFR-IN-182 can be used for research on breast cancer .
    EGFR-IN-182
  • HY-32806
    2-Chloro-4-methyl-3-nitropyridine

    		Drug Intermediate Infection
    2-Chloro-4-methyl-3-nitropyridine is a pyridine derivative that can be used to synthesize 2-methoxypyridine derivatives with antibacterial and antituberculosis activities .
    2-Chloro-4-methyl-3-nitropyridine
  • HY-15350
    Trovirdine hydrochloride

    LY 300046 hydrochloride

    		 Reverse Transcriptase Others
    Trovirdine hydrochloride, a phenethylthiazolylthiourea (PETT) derivative, is an HIV reverse transcriptase (RT) non-nucleoside inhibitor (NNI). A novel computer model of the RT/NNI binding pocket revealed spatial gaps around Trovirdine hydrochloride's pyridyl ring. Docking studies suggested that replacing this planar ring with a nonplanar piperidinyl or piperazinyl ring could better occupy the binding pocket, enhancing anti-HIV activity. Synthesized heterocyclic compounds based on this modification demonstrated greater potency than Trovirdine hydrochloride, effectively inhibiting HIV replication at nanomolar concentrations without cytotoxicity in infected peripheral blood mononuclear cells .
    Trovirdine hydrochloride
  • HY-172264
    XT17

    		Antibiotic Bacterial DNA/RNA Synthesis Infection
    XT17 is an anthrone compound with broad-spectrum antibacterial activity. It exerts its antibacterial effect by disrupting the cell wall and inhibiting DNA synthesis. XT17 exhibits weak hemolytic activity, low cytotoxicity against mammalian cell lines, and a low frequency of drug resistance. Meanwhile, XT17 shows in vivo efficacy in a mouse corneal infection model induced by Staphylococcus aureus or Pseudomonas aeruginosa. Further docking studies have confirmed that XT17 can form a stable complex with bacterial gyrase. XT17 can be used in the research of the anti - infection field .
    XT17
  • HY-114604
    Propioxatin B

    		Bacterial Others
    Propioxatin B is a tricyclic sesquiterpenoid compound isolated from the root of vetiver grass. It has anti-tuberculosis activity and inhibitory effects on a variety of drug-resistant mutants of Mycobacterium tuberculosis. In computer simulation docking studies, it showed binding affinity with bacterial DNA gyrase and has a certain safety in vivo.
    Propioxatin B
  • HY-159081
    AChE/BChE-IN-20

    		Cholinesterase (ChE) Neurological Disease
    AChE/BChE-IN-20 (compound 3m) is an acetylcholinesterase (AChE, IC50=34.81 μM) and butylcholinesterase (BChE, IC50=20.66 μM) inhibitor, which has been demonstrated to have affinity for key enzyme pockets and favorable interaction profiles by molecular docking and kinetic simulations, and can be used in the study of Alzheimer's disease .
    AChE/BChE-IN-20
  • HY-159920
    PSB-22269

    		Orphan Nuclear Receptor Neurological Disease Inflammation/Immunology
    PSB-22269 is a GPR17 antagonist with a Ki value of 8.91 nM. PSB-22269 further demonstrated significant inhibitory effects in cAMP and G protein activation assays. Molecular docking studies revealed that the binding site of PSB-22269 contains positively charged arginine residues and a hydrophobic pocket. PSB-22269 provides a strategy to promote remyelination and holds promise for research in the field of multiple sclerosis .
    PSB-22269
  • HY-Y0775R
    1-Bromo-2,5-pyrrolidinedione (Standard)

    		Biochemical Assay Reagents Reference Standards Collagen Others
    1-Bromo-2,5-pyrrolidinedione (Standard) is the analytical standard of 1-Bromo-2,5-pyrrolidinedione (HY-Y0775). This product is intended for research and analytical applications. 1-Bromo-2,5-pyrrolidinedione is a collagen protein ligand in docking experiments. 1-Bromo-2,5-pyrrolidinedione can be used to study wound healing-related diseases .
    1-Bromo-2,5-pyrrolidinedione (Standard)
  • HY-178374
    BACE-1/Mpro-IN-1

    		Beta-secretase SARS-CoV Infection Neurological Disease
    BACE-1/Mpro-IN-1 is a high brain-penetrant BACE-1 (IC50 = 0.26 μM) and SARS-CoV-2 Mpro (IC50 = 0.91 μM) dual inhibitor. BACE-1/Mpro-IN-1 binds to the aspartyl protease and cysteine protease as a mixed-type inhibitor. BACE-1/Mpro-IN-1 exhibits the most favorable docking score and a strong interaction profile. BACE-1/Mpro-IN-1 can be used for the study of COVID-19 exacerbated Neuroinflammation and Alzheimer’s disease .
    BACE-1/Mpro-IN-1
  • HY-117093
    H8-A5

    		HDAC Cancer
    H8-A5 is a novel human histone deacetylase 8 (HDAC8) inhibitor. A highly specific ZBG-based pharmacophore model was developed by incorporating a custom zinc-binding group (ZBG) feature. Pharmacophore-based virtual screening identified three novel HDAC8 inhibitors with low micromolar IC50 values (1.8-1.9 μM). Further studies showed that H8-A5 was more selective for HDAC8 than HDAC1/4 and exhibited antiproliferative activity in MDA-MB-231 cancer cells. Molecular docking and molecular dynamics studies showed that H8-A5 could bind to HDAC8, providing a good starting point for the development of HDAC8 inhibitors for cancer treatment.
    H8-A5
  • HY-181176
    DEMAMP

    		NADPH Oxidase SARS-CoV Virus Protease Infection Inflammation/Immunology
    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 .
    DEMAMP
  • HY-181237
    CAI-IN-6

    		Carbonic Anhydrase Neurological Disease Metabolic Disease Cancer
    CAI-IN-6 (Compound 3F) is a carbonic anhydrase (CAI) inhibitor with a Ki of 902.1 nM against hCA I and a Ki of 86.1 nM against hCA II. CAI-IN-6 can be used for the research of diuresis, glaucoma, epilepsy, tumors, and other conditions .
    CAI-IN-6

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