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Results for "

Pharmacophore modeling

" in MedChemExpress (MCE) Product Catalog:

5

Inhibitors & Agonists

1

Peptides

Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-P3223
    Biphalin TFA

    		Opioid Receptor Neurological Disease
    Biphalin TFA, a BBB-penetrable opioid peptide analog, contains two active enkephalin pharmacophores. Biphalin TFA has high affinity for opioid receptors. Biphalin TFA shows analgesic effect in acute, neuropathic, and chronic animal pain models. Biphalin TFA is also an antiviral, antiproliferative, anti-inflammatory, and neuroprotective agent .
    Biphalin TFA
  • HY-161518
    PD-1/PD-L1-IN-44

    		PD-1/PD-L1 Cancer
    PD-1/PD-L1-IN-44 (Compound 22) selectively inhibits PD-1/PD-L1 proteins (IC50=1.21 nM). PD-1/PD-L1-IN-44 inhibits tumor growth without toxicity in animal models and increases CD8 + cell infiltration .
    PD-1/PD-L1-IN-44
  • HY-117093
    H8-A5

    		Others 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-147756
    Nampt-IN-7

    		NAMPT Cancer
    Nampt-IN-7 (compound GF8) is a potent NAMPT inhibitor, with an IC50 of 7.31 μM. Nampt-IN-7 also displays cytotoxic activity against human HepG2 hepatocellular carcinoma cell line with an IC50 of 24.28 μM .
    Nampt-IN-7
  • HY-100982
    (E)-4-Hydroxycrotonic acid

    trans-4-Hydroxycrotonic acid; trans-γ-Hydroxycrotonic acid; T‐HCA

    		 Others Neurological Disease
    (E)-4-Hydroxycrotonic acid (T-HCA) is a high-affinity ligand for GHB binding sites, with a ki value of 1.1 μM. The introduction of diaryl substituents into (E)-4-Hydroxycrotonic acid significantly enhances its affinity for GHB binding sites, with ki values ranging from 0.023 to 0.075 μM. (E)-4-Hydroxycrotonic acid holds promise for optimizing GHB ligand structures and assisting in the development of effective three-dimensional pharmacophore models .
    (E)-4-Hydroxycrotonic acid

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