molecular-docking

By Targets:	CD47 (1) Cholinesterase (ChE) (1) PD-1/PD-L1 (1) Phospholipase (2) SphK (1) TGF-β Receptor (1)
By Research Areas:	Cancer (5) Infection (1) Inflammation/Immunology (2) Neurological Disease (1)

Targets Recommended: Molecular Glues DOCK

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-136177

Tris(2,4-di-tert-butylphenyl)phosphate	Phospholipase	Inflammation/Immunology
Tris(2,4-di-tert-butylphenyl)phosphate is an active compound from the leaves of Vitex negundo L. shows anti-inflammatory activity with evidence of inhibition for secretory Phospholipase A₂ (sPLA₂) through molecular docking .

HY-120465

ZINC36617540	Others	Infection
ZINC36617540 is a novel Nef protein inhibitor with anti-HIV activity. ZINC36617540 exhibits superior binding affinity by binding to Nef protein. ZINC36617540 shows a similar binding mode to the prototype molecule B9 in molecular docking. The mechanism of action of ZINC36617540 mainly depends on its hydrophobic and electrostatic interactions with Nef protein .

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-136177R

Tris(2,4-di-tert-butylphenyl)phosphate (Standard)	Phospholipase	Inflammation/Immunology
Tris(2,4-di-tert-butylphenyl)phosphate (Standard) is the analytical standard of Tris(2,4-di-tert-butylphenyl)phosphate. This product is intended for research and analytical applications. Tris(2,4-di-tert-butylphenyl)phosphate is an active compound from the leaves of Vitex negundo L. shows anti-inflammatory activity with evidence of inhibition for secretory Phospholipase A2 (sPLA2) through molecular docking .

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-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 .

HY-123702

CAP-53194	Others	Cancer
CAP-53194 is a selective Plk1 inhibitor with potential anticancer activity. CAP-53194 was identified by a high-throughput virtual screening approach using molecular docking, showing 100-fold selectivity for Plk1 over Plk2-4 and other cell cycle kinases. CAP-53194 is able to effectively exploit subtle differences between the binding sites of Plk1 and other Ser/Thr kinases, thereby enhancing their inhibitory effects. CAP-53194 meets the Lipinski compound analog criteria and passes other ADMET filters, indicating good compound compatibility. CAP-53194 belongs to a new class of potential Plk1 inhibitors suitable for subsequent compound development and testing .

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.

HY-148262

SphK1-IN-3	SphK	Cancer
SphK1-IN-3 is an effective sphingosine kinase-1 (SphK1) inhibitor. SphK1-IN-3 inhibits SphK1 kinase activity with an IC₅₀ value of 2.48 μM. SphK1-IN-3 can be used for the research of many diseases such as cancer, rheumatoid arthritis, diabetes, asthma, and pulmonary fibrosis .

Cat. No.	Product Name

HY-L907

MCE Kinase Hinge Binder Fragment Library	10,000 compounds
The most prominent mechanism of action of kinase inhibitors is their competition with ATP by binding to the hinge region of the kinase protein. Once the kinase is blocked by an inhibitor, it loses the ability to transfer phosphate groups from ATP to other molecules, resulting in the loss of kinase activity. The hinge-binding region of kinase inhibitors mimics the interaction pattern between the ATP nucleobase and the kinase. MCE extracted thousands of kinase inhibitors from the ChEMBL database and isolated their molecular fragments. In certain cases, the amino and amide groups on the molecular fragments are crucial for binding in the hinge region. Therefore, we enhanced the diversity of the collected results by adding these two groups to unoccupied positions on the ring system. Subsequently, the fragments were assessed for their hinge region binding ability via docking at distinct kinases, we also applied pharmacophore constraints to ensure interactions with key amino acids in the kinase hinge region, ultimately obtaining kinase-related molecular fragments. MCE provides over 10,000 kinase fragment molecules that meet the above requirements and are available off the shelf, serving as an effective tool for screening and developing drugs targeting kinases.

MCE Kinase Hinge Binder Fragment Library

10,000 compounds

The most prominent mechanism of action of kinase inhibitors is their competition with ATP by binding to the hinge region of the kinase protein. Once the kinase is blocked by an inhibitor, it loses the ability to transfer phosphate groups from ATP to other molecules, resulting in the loss of kinase activity.

The hinge-binding region of kinase inhibitors mimics the interaction pattern between the ATP nucleobase and the kinase. MCE extracted thousands of kinase inhibitors from the ChEMBL database and isolated their molecular fragments. In certain cases, the amino and amide groups on the molecular fragments are crucial for binding in the hinge region. Therefore, we enhanced the diversity of the collected results by adding these two groups to unoccupied positions on the ring system. Subsequently, the fragments were assessed for their hinge region binding ability via docking at distinct kinases, we also applied pharmacophore constraints to ensure interactions with key amino acids in the kinase hinge region, ultimately obtaining kinase-related molecular fragments.

MCE provides over 10,000 kinase fragment molecules that meet the above requirements and are available off the shelf, serving as an effective tool for screening and developing drugs targeting kinases.

HY-L906

Norepinephrine Transporter (NET) Compound Library	650 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

650 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	Target	Research Area

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-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 .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-136177

Tris(2,4-di-tert-butylphenyl)phosphate	Natural Products Verbenaceae Source classification Plants Inflammation/Immunology Disease Research Fields Vitex negundo Linn.	Phospholipase
Tris(2,4-di-tert-butylphenyl)phosphate is an active compound from the leaves of Vitex negundo L. shows anti-inflammatory activity with evidence of inhibition for secretory Phospholipase A₂ (sPLA₂) through molecular docking .

HY-136177R

Tris(2,4-di-tert-butylphenyl)phosphate (Standard)	Natural Products Verbenaceae Source classification Plants Vitex negundo Linn.	Phospholipase
Tris(2,4-di-tert-butylphenyl)phosphate (Standard) is the analytical standard of Tris(2,4-di-tert-butylphenyl)phosphate. This product is intended for research and analytical applications. Tris(2,4-di-tert-butylphenyl)phosphate is an active compound from the leaves of Vitex negundo L. shows anti-inflammatory activity with evidence of inhibition for secretory Phospholipase A2 (sPLA2) through molecular docking .

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