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Molecular dynamics

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Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-W007729

    Biochemical Assay Reagents Others
    Boc-L-Alaninol is a Boc-protected chiral amino alcohol. Boc-L-Alaninol can be used in the synthesis of optically active bipyridine-containing polymers .
    Boc-L-Alaninol
  • HY-163109

    Carbonic Anhydrase Infection
    Carbonic anhydrase inhibitor 16 (compound 1) is a dengue protease inhibitor with inhibitory activity against carbonic anhydrase hCA I and hCA II (Ki: 28.5 nM, 2.2 nM) .
    Carbonic anhydrase inhibitor 16
  • HY-169056

    Reactive Oxygen Species (ROS) Cancer
    SLC7A11-IN-2 (Compound 1) is an SLC7A11/xCT inhibitor. SLC7A11-IN-2 induces cell death in HeLa cells by lowering intracellular glutathione levels and increasing oxidative stress, thereby disrupting the oxidative balance within the cells, with an IC50 value of 10.23 μM. Molecular dynamics simulation analysis indicates that SLC7A11-IN-2 has a stronger binding affinity to SLC7A11 compared to Erastin (HY-15763). SLC7A11-IN-2 can be utilized in research within the field of cervical cancer .
    SLC7A11-IN-2
  • HY-P10424

    PD-1/PD-L1 Cancer
    OPBP-1 is a D-peptide obtained by phage display screening, molecular docking and molecular dynamics simulation. OPBP-1 has high stability and strong antitumor and oral activity. OPBP-1 can selectively bind PD-L1 protein, significantly block the interaction between PD-1 and PD-L1, and this blocking effect helps to restore and improve the function of T lymphocytes and reduce the proportion of bone marrow derived suppressor cells (MDSCs) to combat tumor-induced immune escape. OPBP-1 can be used in cancer immunotherapy research .
    OPBP-1
  • HY-P10053

    Phospholipase Metabolic Disease
    sPLA2-IIA Inhibitor is a cyclic pentapeptide analog of FLSYK (cyclic 2-Nal-Leu-Ser-2-Nal-Arg (c2)), that binds to hGIIA (human IIA phospholipase A2) and inhibits its hydrolytic ability. sPLA2 is a member of the esterase superfamily that catalyzes the hydrolysis of the ester bond at the sn-2 position of glycerophospholipids, releasing free fatty acids such as arachidonic acid and lysophospholipids .
    sPLA2-IIA Inhibitor
  • HY-153338

    DNA/RNA Synthesis Apoptosis Cancer
    C791-0064 is a RAD52 inhibitor. C791-0064 specifically binds to RAD52 and disrupts its single-strand annealing activity. C791-0064 specifically inhibits the proliferation of cancer cells with BRCA2 deficiency, inducing DNA damage and apoptosis (apoptosis). C791-0064 can be used for the study of BRCA mutation-related cancers (such as breast cancer and ovarian cancer) .
    C791-0064
  • HY-179023

    CDK Apoptosis Reactive Oxygen Species (ROS) Caspase Bcl-2 Family c-Myc IAP Cancer
    CDK9-IN-45 (Compound B11) is a highly selective CDK9 inhibitor with IC50 values for CDK9 and CDK1 of 7.13 and 489.5 nM respectively. CDK9-IN-45 exhibits a potent inhibitory effect on colorectal cancer cells. CDK9-IN-45 induces cell apoptosis and leads to significant accumulation of ROS. CDK9-IN-45 activates Caspase-3, downregulates Mcl-1, XIAP, and c-Myc. CDK9-IN-45 can be used for research on colorectal cancer .
    CDK9-IN-45
  • HY-Y0661

    Biochemical Assay Reagents Others
    4-Methylbenzyl cyanide is an organic chemical probe used to study intramolecular rotation properties. 4-Methylbenzyl cyanide is promising for research of NMR spectroscopy and physical chemistry research on molecular dynamics .
    4-Methylbenzyl cyanide
  • HY-59024

    Drug Intermediate Infection Cancer
    δ-Carboline is a nitrogen-containing heterocyclic compound, and its derivatives all exhibit anti-cancer and antibacterial activities .
    δ-Carboline
  • HY-178948

    HDAC Cancer
    HDAC10-IN-3 (Compound 2a) is a potent HDAC10 inhibitor with an IC50s of 0.41, 37, 350 and 4500 nM against HDAC10, HDAC6, HDAC8 and HDAC1. HDAC10-IN-3 exhibits moderate cytotoxicity in KB and SK-OV-3 cells, but does not show significant cytotoxicity against most cancer cell lines. HDAC10-IN-3 can be used for the study of cancers .
    HDAC10-IN-3
  • HY-176744

    EGFR Apoptosis Cancer
    HER2-IN-22 is a potent and selective HER2 inhibitor with an IC50 of 215 μM. HER2-IN-22 possesses killing activity against various tumor cells and can induce cell apoptosis. HER2-IN-22 significantly inhibits tumor growth. HER2-IN-22 can be used in the study for tumors such as HER2+ breast cancer .
    HER2-IN-22
  • HY-P1704

    11-Demethylcyclosporin A

    Biochemical Assay Reagents Infection
    Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .
    Cyclosporin E
  • HY-170955

    Transmembrane Glycoprotein Cancer
    HA-CD44 interaction inhibitor 3 (compound 5d) is a Hyaluronic acid (HY-B0633A) (HA)-CD44 interaction inhibitor with antiproliferative activities. HA-CD44 interaction inhibitor 3 inhibits MDA-MB-231 (CD44++) cells and MCF-7 cells (CD44--) with EC50s of 4.24 μM and 14.74 μM, respectively. HA-CD44 interaction inhibitor 3 shows the potential for cancer research .
    HA-CD44 interaction inhibitor 3
  • HY-178447

    PPAR Glutathione Peroxidase SOD TNF Receptor Interleukin Related NF-κB Infection Metabolic Disease Endocrinology
    PPARγ agonist 20 is a potent, orally active PPAR-γ agonist. PPARγ agonist 20 effectively increases antioxidant defenses (SOD, GSH) and reduces lipid peroxidation. PPARγ agonist 20 can upregulate of Pparg, Glut4, and AdipoQ, suppresses of TNF-α, IL-6, and NF-κB p65. PPARγ agonist 20 significantly lowers fasting blood glucose, improving glucose tolerance, and restoring metabolic balance in Streptozotocin (HY-13753)-Nicotinamide (HY-B0150)-induced diabetic rats. PPARγ agonist 20 can be used for the study of type 2 diabetes .
    PPARγ agonist 20
  • HY-178994

    Flavivirus Dengue Virus Infection
    DENV-IN-14 (Compound 3c) is a thiazole hydrazone derivative with anti-dengue virus (DENV) activity with an EC50 of 0.01 μM and the selectivity index (SI) of 200. DENV-IN-14 exhibits rapid plasma clearance and its metabolic stability is limited. DENV-IN-14 can be used for research on dengue fever .
    DENV-IN-14
  • HY-147036

    Orthopoxvirus Infection
    TTP-6171 is a non-covalent inhibitor of Monkeypox virus I7L protease, and it can be used for research on poxvirus infections .
    TTP-6171
  • HY-179240

    Dopamine Receptor Neurological Disease
    UNC9815 is a D1 dopamine receptor (D1R) orthosteric allosteric modulator (PAM). UNC9815 can dose-dependently enhance the functional efficacy of dopamine in β-inhibitory protein recruitment experiments and cAMP accumulation experiments. When used in combination with other PAMs, UNC9815 exhibits a significant synergistic enhancement effect. UNC9815 can be used to study neurological and psychiatric diseases such as Parkinson's disease and schizophrenia .
    UNC9815
  • HY-N12410

    Others Others
    3,5-Diprenyl-4-hydroxyacetophenone (compound 8) is a calmodulin-targeting molecule compound isolated from the aerial parts of Ageratina grandifolia .
    3,5-Diprenyl-4-hydroxyacetophenone
  • HY-179493

    Dihydrofolate reductase (DHFR) Bacterial Fungal Infection
    DHFR-IN-25 (Compound N2) is a type of inhibitor of dihydrofolate reductase (DHFR). DHFR-IN-25 is a broad-spectrum and highly effective antibacterial agent, particularly showing significant effects on Candida albicans and Staphylococcus aureus. DHFR-IN-25 can be used for the study of local anti-infection .
    DHFR-IN-25
  • HY-163360

    PI3K Cancer
    PI3Kα-IN-19 (Compound 1) is a PI3Kα inhibitor with a targeted binding site at the p110α catalytic subunit. PI3Kα is one of the most common dysregulated kinases used in cancer research .
    PI3Kα-IN-19
  • HY-162339

    Cholinesterase (ChE) Neurological Disease
    BChE-IN-30 (compound (R)-37a) is a BChE inhibitor (IC50: 5 nM) with anti-inflammatory activity and low toxicity. BChE-IN-30 can improve cognitive deficits induced by scopolamine and Aβ1-42 peptide and can be used in the study of late-stage AD .
    BChE-IN-30
  • HY-179032

    VEGFR PI3K Akt mTOR Apoptosis Cancer
    VEGFR-2-IN-77 (Compound 10) is a VEGFR-2 inhibitor with an IC50 value of 139 nM. VEGFR-2-IN-77 inhibits the PI3K/AKT/mTOR pathway. VEGFR-2-IN-77 exhibits selective cytotoxicity, being particularly sensitive to leukemia and prostate cancer cells. VEGFR-2-IN-77 causes cell cycle arrest and apoptosis, inhibiting cell migration and invasion. VEGFR-2-IN-77 can be used for the study of leukemia and prostate cancer.
    VEGFR-2-IN-77
  • HY-162518

    Kinesin Microtubule/Tubulin Cancer
    Eg5-IN-3 (5) is an Eg5 inhibitor that targets the novel allosteric pocket (α4/α6/L11). Eg5-IN-3 (5) causes tubulin assembly distortion with irregular morphology, resulting in a typical mitotic arrest similar to Monastrol (HY-101071A) .
    Eg5-IN-3
  • HY-155349

    Cholinesterase (ChE) Neurological Disease
    AChE/BuChE-IN-4(compound 4a) is a multitarget-directed AChE/BuChE inhibitor againstAChEandBuChE, with the IC50 of 2.08 and 7.41 μM .
    AChE/BuChE-IN-4
  • HY-117093

    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-144718

    Phosphatase Metabolic Disease
    PTP1B-IN-17 (Compound 45), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 30.2 μM. PTP1B-IN-17 can be used for the research of type 2 diabetes.
    PTP1B-IN-17
  • HY-144716

    Phosphatase Metabolic Disease
    PTP1B-IN-19 (Compound 43), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 23.3 μM. PTP1B-IN-19 can be used for the research of type 2 diabetes.
    PTP1B-IN-19
  • HY-144713

    Phosphatase Metabolic Disease
    PTP1B-IN-16 (Compound 46), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 12.6 μM. PTP1B-IN-16 can be used for the research of type 2 diabetes.
    PTP1B-IN-16
  • HY-155137

    Monoamine Oxidase Reactive Oxygen Species (ROS) Neurological Disease
    CHBO4 is a potent, reversible, competitive, and selective hMAO-B inhibitor with an IC50 value of 0.031 μM in CHBO subseries and an Ki value of 0.010 ± 0.005 μM. CHBO4 reduce cell damage by scavenging intracellular reactive oxygen species (ROS). CHBO4 can be used for Parkinson's Disease (PD) research .
    CHBO4
  • HY-162509

    VEGFR Cancer
    YS07 is a potent VEGFR-2 inhibitor. Molecular dynamics simulation study revealed sustained interactions of YS07 with key amino acids of VEGFR-2 at a run time of 100 ns. YS07 can be used for anticancer research .
    YS07
  • HY-121042

    Amyloid-β Others
    BSBM6 is a compound with the activity of inhibiting Aβ aggregation and regulating Aβ aggregation. BSBM6 can be demonstrated to inhibit Aβ aggregation through molecular dynamics simulation and related experiments, reducing soluble oligomers, and providing structural guidance for the design of new aggregation regulating ligands.
    BSBM6
  • HY-158792

    Others Others
    GK241 (compound 31a-c) is a 2-oxoamide-based compound that has inhibitory activity against human and mouse group IIA secretory phospholipase A2 (GIIA sPLA2) (IC50 of 143 nM and 68 nM, respectively), and its inhibitory mechanism was studied by molecular dynamics simulation.
    GK241
  • HY-180819

    Cholinesterase (ChE) Neurological Disease
    AChE/BChE-IN-33 (Compound 3N) is a dual-target inhibitor of AChE and BChE, with IC50 values of 12.81 and 44.54 nM respectively. AChE/BChE-IN-33 exhibits selective cytotoxicity against SH-SY5Y cells. AChE/BChE-IN-33 can be used for the study of Alzheimer's disease and neuroblastoma .
    AChE/BChE-IN-33
  • HY-179602

    PROTACs 11β-HSD Metabolic Disease
    PROTAC 11β-HSD1 Degrader 1 is a highly efficient PROTAC targeting 11β-HSD1 (Hydroxysteroid 11-beta dehydrogenase 1). PROTAC 11β-HSD1 Degrader 1 demonstrates ubiquitin-proteasome-dependent degradation of 11β-HSD1. PROTAC 11β-HSD1 Degrader 1 can be used for the study of type 2 diabetes mellitus (T2DM) .
    PROTAC 11β-HSD1 Degrader 1
  • HY-180836

    Molecular Glues IKZF Family Apoptosis Cancer
    DIX-01 is a molecular gel degrader that can simultaneously induce the degradation of IKZF1/3 and GSPT1 mediated by CRBN. Its DC50 values are: IKZF1 (19.80 nM), IKZF3 (45.31 nM), and GSPT1 (120.1 nM). DIX-01 exhibits nanomolar-level potent anti-proliferative activity in various cancer cell lines. DIX-01 induces apoptosis in MV4-11 cells and significantly inhibits the growth of leukemia cells in zebrafish. DIX-01 can be used for the study of malignant hematological tumors .
    DIX-01
  • HY-180824

    p38 MAPK Neurological Disease
    P38-α MAPK-IN-11 (Compound 4C) is a selective inhibitor of P38α MAPK that can cross the blood-brain barrier with an IC50 value of 43 nM. P38-α MAPK-IN-11 has extremely low inhibitory activity against other MAPK subtypes, namely p38β, p38γ, and p38δ, with IC50 values of > 100 nM, > 100 nM, and 48.6 mM respectively. P38-α MAPK-IN-11 exhibits outstanding neuroprotective effects and anti-neuroinflammatory effects in Alzheimer's disease-like rat models. P38-α MAPK-IN-11 can be used for the study of Alzheimer's disease .
    p38-α MAPK-IN-11
  • HY-180854

    Bacterial Infection
    Antitubercular agent-55 (Compound 2e) is an anti-tuberculous agent. Antitubercular agent-55 exhibits significant inhibitory activity against the standard strain of Mycobacterium tuberculosis H37Rv and also has moderate inhibitory activity against multidrug-resistant TB (MDR-TB). Antitubercular agent-55 has a strong affinity for the key enzyme InhA involved in the biosynthesis of mycotic acids. Antitubercular agent-55 can be used for research on tuberculosis infection caused by Mycobacterium tuberculosis.
    Antitubercular agent-55
  • HY-180674

    STING Inflammation/Immunology
    LA24 is a potent STING allosteric agonist, with an EC₅₀ of 0.82 μM. LA24 induces the phosphorylation of STING and IRF3. LA24 can be used for the study of STING-targeted immunotherapies .
    LA24
  • HY-N9664

    SARS-CoV Virus Protease Infection
    Crepidiaside B is a plant-derived active component that can be found in Cichorium intybus. Crepidiaside B acts as a SARS-CoV-2 spike glycoprotein inhibitor and is used in research related to coronavirus disease 2019 (COVID-19) .
    Crepidiaside B
  • HY-179487

    Glycosidase Metabolic Disease
    α-Glucosidase-IN-102 (Compound 8e) is a competitive inhibitor of α-glucosidase with an IC50 value of 36.2 μM. α-Glucosidase-IN-102 can be used for research on diabetes .
    α-Glucosidase-IN-102
  • HY-179521

    CDK Apoptosis Cancer
    CDK1-IN-8 is a CDK1 inhibitor. CDK1-IN-8 inhibits cell migration, induces apoptosis, and arrests the cell cycle at the G2/M phase. CDK1-IN-8 leads to a significant downregulation of CDK1 protein levels in HepG2 cells. CDK1-IN-8 can be used for the study of hepatocellular carcinoma .
    CDK1-IN-8
  • HY-180816

    Histone Methyltransferase Cancer
    PRMT5-MTA-IN-7 (Compound 14) is a selective PRMT5-MTA inhibitor. PRMT5-MTA-IN-7 exhibits KD values of PRMT5-MTA-IN-7 for PRMT5-MTA and PRMT5-SAM of 236 nM and 2.84 μM respectively, and the IC50 values of 4.08 and 13.6 μM respectively. PRMT5-MTA-IN-7 can selectively inhibit the proliferation of MTAP-deficient cancer cells. PRMT5-MTA-IN-7 can be used for the study of colon cancer .
    PRMT5-MTA-IN-7
  • HY-179527

    ROS Kinase Cancer
    LIG48 is ROS1 kinase domain and its mutant (G2032R ROS1 kinase domain) inhibitor. LIG48 remains within the mutated and wild-type ROS1 kinase domains. LIG48 can be used for the study of non-small cell lung cancer .
    LIG48
  • HY-180900

    LAG-3 Inflammation/Immunology
    Z3071585108 is a small molecule binder of the LAG-3 D1 domain with Kd values measured for the MST-TRIC channel and spectral shift detection of 59.2 and 56.1 μM respectively. Z3071585108 partially inhibits the binding of LAG-3 to MHCII, with an EC₅₀ of 42.9 μM. Z3071585108 can be used for the study of small molecule immunotherapies targeting LAG-3 .
    Z3071585108
  • HY-180541

    COX EGFR Apoptosis Cancer
    EGFR-IN-190 (Compound 3o) is an inhibitor that targets both EGFR (IC₅₀ = 0.028 μM) and COX-2 (IC₅₀ = 0.208 μM). EGFR-IN-190 exhibits potent inhibitory activity against MCF-7 cells and induces apoptosis (apoptosis). EGFR-IN-190 can be used for research on breast cancer .
    EGFR-IN-190
  • HY-164641

    Orphan GPCR Drug Derivative Others
    GPR34 agonist 1 (Compound M1), a lysophosphatidylserine analogue, is an efficient GPR34 agonist .
    GPR34 agonist 1
  • HY-183701

    NTPDase CD73 Inflammation/Immunology Cancer
    CD73/NTPDase1-IN-1 is a dual NTPDase1 and CD73 inhibitor, with IC50 values of 2.20 μM and 1.70 μM against human targets, respectively. CD73/NTPDase1-IN-1 can be used in the research of diseases such as inflammation, immunity and tumors .
    CD73/NTPDase1-IN-1
  • HY-180369

    SARS-CoV Virus Protease Infection
    SIMR-2418 is an effective inhibitor of the main protease (M pro) of SARS-CoV-2, with an IC50 value of 20.7 μM. SIMR-2418 can be used for research on SARS-CoV-2 virus infection .
    SIMR-2418
  • HY-180114

    Cholinesterase (ChE) Monoamine Oxidase Amyloid-β Reactive Oxygen Species (ROS) Neurological Disease
    NSS-18 is a potent and reversible inhibitor of AChE and MAO-B, with IC50 values of 1.53 and 1.51 μM respectively. NSS-18 can inhibit the self-aggregation of . NSS-18 inhibits the intracellular generation of ROS induced by Aβ. NSS-18 shows a moderate neuroprotective effect against 6-OHDA (HY-B1081)-induced neurotoxicity. NSS-18 can form chelates with metal ions such as Cu²⁺, Fe³⁺, and Zn²⁺, with the strongest chelation being with Cu²⁺. NSS-18 can be used for the study of Alzheimer's disease .
    NSS-18
  • HY-179729

    Glycosidase Metabolic Disease
    α-Glucosidase-IN-106 (Compound 17F) is an inhibitor of α-glucosidase with an IC50 of 14.9 μM. α-Glucosidase-IN-106 can effectively inhibit the peak of blood glucose after sucrose loading in normal mice, and shows a more significant anti-hyperglycemic effect in diabetic mice. α-Glucosidase-IN-106 can be used for research on diabetes .
    α-Glucosidase-IN-106

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