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Results for "

molecular dynamics

" in MedChemExpress (MCE) Product Catalog:

12

Inhibitors & Agonists

2

Peptides

1

Natural
Products

Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-163109
    Carbonic anhydrase inhibitor 16

    		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-162509
    YS07

    		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-N12410
    3,5-Diprenyl-4-hydroxyacetophenone

    		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-162339
    BChE-IN-30

    		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-163360
    PI3Kα-IN-19

    		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-P10424
    OPBP-1

    		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-162518
    Eg5-IN-3

    		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
    AChE/BuChE-IN-4

    		Cholinesterase (ChE) Neurological Disease
    AChE/BuChE-IN-4(compound 4a) is aorally activeandbrain-penetrantmultitarget-directedAChE/BuChEinhibitor againstAChEandBuChE, with theIC50of 2.08 and 7.41 μM .
    AChE/BuChE-IN-4
  • HY-144718
    PTP1B-IN-17

    		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
    PTP1B-IN-19

    		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
    PTP1B-IN-16

    		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
    CHBO4

    		Monoamine Oxidase Reactive Oxygen Species 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

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