docking studies

By Targets:	DOCK (1) Antibiotic (1) Bacterial (2) Beta-secretase (1) Biochemical Assay Reagents (2) CD47 (1) Cholinesterase (ChE) (1) Collagen (2) DNA/RNA Synthesis (1) Drug Intermediate (1) Endogenous Metabolite (1) HDAC (1) Orphan Receptor (1) Reference Standards (1) Reverse Transcriptase (1) SARS-CoV (2) TGF-β Receptor (1) Virus Protease (1)
By Research Areas:	Cancer (2) Infection (4) Inflammation/Immunology (2) Neurological Disease (3)

Targets Recommended: DOCK

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

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 .

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 .

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 .

HY-111355

Cholesterol sulfate	Endogenous Metabolite DOCK	Inflammation/Immunology
Cholesterol sulfate is a *DOCK2* inhibitor. Cholesterol sulfate has an IC₅₀ value of 2 μM for mouse DOCK2. Cholesterol sulfate can be used in studies such as immunity and inflammation .

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.

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 .

HY-159920

PSB-22269	Orphan Receptor	Neurological Disease Inflammation/Immunology
PSB-22269 is a GPR17 antagonist with a K_i 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 .

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 .

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 .

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 .

HY-P10388

TAX2 peptide	CD47 TGF-β Receptor	Cancer
TAX2 peptide is a dodecapeptide based on molecular docking and simulation design, derived from the cell surface receptor CD47 sequence. TAX2 peptide acts as a selective antagonist of TSP-1 (thromboxin-1) interacting with CD47. TAX2 peptide can promote the binding of TSP-1 to CD36, which leads to the destruction of VEGFR2 (vascular endothelial growth factor receptor 2) activation, thereby blocking downstream NO (nitric oxide) signaling, demonstrating anti-angiogenic properties. TAX2 peptide can be used to study angiogenesis and tumor cell interactions in the tumor microenvironment .

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 .

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.

Cat. No.	Product Name

HY-L906

Norepinephrine Transporter (NET) Compound Library	648 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.

Norepinephrine Transporter (NET) Compound Library

648 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.

Cat. No.	Product Name	Type