Search Result

Results for "

Docking

" in MedChemExpress (MCE) Product Catalog:

By Targets:	DOCK (3) Akt (1) Amylases (1) Amyloid-β (2) Angiotensin-converting Enzyme (ACE) (1) Antibiotic (2) Apoptosis (10) Autophagy (2) Bacterial (2) Carbonic Anhydrase (1) Caspase (1) CD47 (1) CDK (3) CFTR (1) CGRP Receptor (1) Cholinesterase (ChE) (2) COX (2) Cytochrome P450 (1) Dihydrofolate reductase (DHFR) (2) Dipeptidyl Peptidase (1) EGFR (4) Endogenous Metabolite (1) Estrogen Receptor/ERR (3) Fungal (2) GABA Receptor (3) Glucosidase (4) HBV (1) HDAC (1) Histone Demethylase (1) HPPD (1) HSP (2) IRE1 (1) Isotope-Labeled Compounds (2) JAK (1) MARK (1) Microtubule/Tubulin (1) MMP (1) Monoamine Oxidase (1) NO Synthase (1) NTPDase (1) PARP (2) PD-1/PD-L1 (1) PDK-1 (1) Penicillin-binding protein (PBP) (1) Phosphodiesterase (PDE) (1) Phospholipase (2) PPAR (2) Ras (1) Reverse Transcriptase (1) SARS-CoV (2) Sirtuin (1) Small Interfering RNA (siRNA) (11) STAT (1) TGF-β Receptor (1) TNF Receptor (1) Topoisomerase (1) Trk Receptor (1) TRP Channel (1) Tyrosinase (1) VEGFR (2) Virus Protease (1)
By Research Areas:	Cancer (37) Cardiovascular Disease (4) Endocrinology (2) Infection (11) Inflammation/Immunology (14) Metabolic Disease (8) Neurological Disease (15)
Oligonucleotides:	Pre-designed siRNA Sets (11) siRNAs (11)

Inhibitors & Agonists

Screening Libraries

Peptides

Natural
Products

Isotope-Labeled Compounds

Antibodies

Oligonucleotides

Targets Recommended: 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-153128

DOCK2-IN-1	DOCK	Inflammation/Immunology
DOCK2-IN-1 (compound 3), a CPYPP (HY-110100) analogue, is an inhibitor of *DOCK2* as well (IC₅₀=19.1 μM). DOCK2-IN-1 binds to DOCK2 DHR-2 domain in a reversible manner to inhibits its catalytic activity. DOCK2-IN-1 blocks the activation of both chemokine receptor- and antigen receptor-mediated Rac in lymphocytes. DOCK2-IN-1 significantly suppresses chemotactic response and T cell activation .

HY-110100

CPYPP 2 Publications Verification	DOCK	Inflammation/Immunology
CPYPP is a DOCK2-Rac1 interaction inhibitor. CPYPP binds to DOCK2 DHR-2 domain and inhibits the guanine nucleotide exchange factor (GEF) activity of DOCK2 ^DHR-2 for Rac1 in a dose-dependent manner with an IC₅₀ of 22.8 μM. CPYPP also inhibits *DOCK180* and *DOCK5* and less inhibits DOCK9 .

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-RS03921

DOCK1 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK1 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK1 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK1 Human Pre-designed siRNA Set A DOCK1 Human Pre-designed siRNA Set A

HY-RS03922

DOCK10 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK10 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK10 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK10 Human Pre-designed siRNA Set A DOCK10 Human Pre-designed siRNA Set A

HY-RS03924

DOCK2 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK2 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK2 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK2 Human Pre-designed siRNA Set A DOCK2 Human Pre-designed siRNA Set A

HY-RS03925

DOCK3 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK3 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK3 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK3 Human Pre-designed siRNA Set A DOCK3 Human Pre-designed siRNA Set A

HY-RS03926

DOCK4 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK4 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK4 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK4 Human Pre-designed siRNA Set A DOCK4 Human Pre-designed siRNA Set A

HY-RS03927

DOCK5 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK5 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK5 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK5 Human Pre-designed siRNA Set A DOCK5 Human Pre-designed siRNA Set A

HY-RS03928

DOCK6 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK6 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK6 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK6 Human Pre-designed siRNA Set A DOCK6 Human Pre-designed siRNA Set A

HY-RS03929

DOCK7 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK7 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK7 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK7 Human Pre-designed siRNA Set A DOCK7 Human Pre-designed siRNA Set A

HY-RS03930

DOCK8 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK8 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK8 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK8 Human Pre-designed siRNA Set A DOCK8 Human Pre-designed siRNA Set A

HY-RS03931

DOCK9 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK9 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK9 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK9 Human Pre-designed siRNA Set A DOCK9 Human Pre-designed siRNA Set A

HY-RS03923

DOCK11 Human Pre-designed siRNA Set A	Small Interfering RNA (siRNA)	Others
DOCK11 Human Pre-designed siRNA Set A contains three designed siRNAs for DOCK11 gene (Human), as well as a negative control, a positive control, and a FAM-labeled negative control.

DOCK11 Human Pre-designed siRNA Set A DOCK11 Human Pre-designed siRNA Set A

HY-124711

TBOPP	DOCK	Cancer
TBOPP is a selective inhibitor of *DOCK1* with an IC₅₀ of 8.4 μM. TBOPP binds to the *DOCK1* DHR-2 domain with high affinity (K_d of 7.1 μM), has anti-tumor activity for broader types of tumors .

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-B0859

MCPA	Others	Others
MCPA is a phenoxy herbicide, and widely used to control annual and perennial broad leaved weeds, including poppy, thistles and docks, in crops such as cereals, rice, linseed, flax, grassland and turf .

HY-N9922

Alashinol G Carinol	Others	Others
Alashinol G (Carinol) (compound 1) is a compound with antioxidant and anti-tyrosinase activities. Through affinity ultrafiltration and related experimental screening and identification, it can effectively dock with tyrosinase molecules and inhibit its activity.

HY-123708

SNAP 398299	Others	Others
SNAP 398299 is a compound mentioned in the study of Gal3 receptor inhibitors. Through molecular dynamics simulation and docking studies, it provides a structural basis and understanding of the binding site for the design of more effective inhibitors.

HY-B0859S

MCPA-13C8 4-Chloro-2-Methylphenoxyacetic acid-¹³C₈	Isotope-Labeled Compounds	Others
MCPA- ¹³C₈ is the ¹³C-labeled MCPA. MCPA is a phenoxy herbicide, and widely used to control annual and perennial broad leaved weeds, including poppy, thistles and docks, in crops such as cereals, rice, linseed, flax, grassland and turf[1][2].

HY-B0859S1

MCPA-d3	Isotope-Labeled Compounds	Others
MCPA-d₃ is the deuterium labeled MCPA[1]. MCPA is a phenoxy herbicide, and widely used to control annual and perennial broad leaved weeds, including poppy, thistles and docks, in crops such as cereals, rice, linseed, flax, grassland and turf[2][3].

HY-B0859R

MCPA (Standard)	Others	Others
MCPA (Standard) is the analytical standard of MCPA. This product is intended for research and analytical applications. MCPA is a phenoxy herbicide, and widely used to control annual and perennial broad leaved weeds, including poppy, thistles and docks, in crops such as cereals, rice, linseed, flax, grassland and turf .

HY-114604

Propioxatin B	Others	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-114645

PDK1-IN-RS2	PDK-1	Cancer
PDK1-IN-RS2 is a mimic of peptide docking motif (PIFtide) and is a substrate-selective PDK1 inhibitor with a K_d of 9 μM. PDK1-IN-RS2 suppresses the activation of the downstream kinases S6K1 by PDK1 .

HY-162262

α-Glucosidase-IN-48	Glucosidase	Metabolic Disease
α-Glucosidase-IN-48 (compound 9) is a potent inhibitor of α-Glucosidase, with IC₅₀ of 1.30 μM .

HY-153916

TCRS-417 T417	Others	Neurological Disease Inflammation/Immunology Cancer
TCRS-417 (T417) is a small molecule compound capable of docking to the interface between PBX1 and its cognate DNA target sequence, effectively interfering with PBX1-DNA interaction. TCRS-417 can be used in the research of cancer, developmental disorders, inflammatory disorders, autoimmune diseases or neurodegenerative diseases .

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-139604

PCC0208017	MARK Apoptosis	Cancer
PCC0208017 is a microtubule affinity regulating kinases (MARK3/MARK4) inhibitor with IC₅₀s of 1.8 and 2.01 nM, respectively. PCC0208017 has much lower inhibitory activity against MARK1 and MARK2, with IC₅₀s of 31.4 and 33.7 nM, respectively. PCC0208017 suppresses glioma progression in vitro and in vivo. PCC0208017 disrupts microtubule dynamics and induces G2/M phase cell cycle arrest and cell apoptosis. PCC0208017 demonstrates robust antitumor activity in vivo and displays good BBB permeability .

HY-163439

α-Amylase/α-Glucosidase-IN-12	Amylases Glucosidase	Metabolic Disease
α-Amylase/α-Glucosidase-IN-12 (compound 10k) is a dual inhibitor targeting α-glucosidase and α-amylase with IC₅₀ of 34.52 nM and 24.62 nM, respectively. α-Amylase/α-Glucosidase-IN-12 is an inhibitor designed based on triazolo[4,3-b][1,2,4]triazine and has the potential to be used in diabetes research .

HY-102078

ZINC69391 1 Publications Verification	Ras Apoptosis	Cancer
ZINC69391, a specific Rac1 inhibitor, interferes with Rac1-GEF interaction by masking Trp56 residue on Rac1 surface. ZINC69391 interferes with the interaction of Rac1 with Dock180 and reduces Rac1-GTP levels. ZINC69391 induces apoptosis, and shows antiproliferative and antimetastatic effects .

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-N0451

Acacetin Maximum Cited Publications 8 Publications Verification 5,7-Dihydroxy-4'-methoxyflavone	Apoptosis Autophagy	Neurological Disease Inflammation/Immunology Cancer
Acacetin (5,7-Dihydroxy-4'-methoxyflavone) is an orally active flavonoid derived from Dendranthema morifolium. Acacetin docks in the ATP binding pocket of PI3Kγ. Acacetin causes cell cycle arrest and induces apoptosis and autophagy in cancer cells. Acacetin has potent anti-cancer and anti-inflammatory activity and has the potential for pain-related diseases research .

HY-118260

Phendioxan	Others	Endocrinology
Phendioxan is a compound with binding activity at the α(1)-adrenaline receptor subtype. The facilitated membrane diffusion of phendioxan is thought to be associated with improved α(1d)-AR affinity. Docking simulations of phendioxan at biological targets supported the stoichiometric analysis and revealed the importance of polar, electrostatic, hydrophobic, and shape effects of its phenoxy terminal orthogonal substituents on ligand binding .

HY-155465

HPPD-IN-2	HPPD	Others
HPPD-IN-2 (compound 28) is a herbicide based on HPPD inhibitors. HPPD-IN-2 potently targets AtHPPD and exhibits enhanced safety in canola crops .

HY-163105

Tubulin/NEDDylation-IN-1	Microtubule/Tubulin	Cancer
Tubulin/NEDDylation-IN-1 (compound C11) is a dual inhibitor of tubulin (Microtubule/Tubulin)-NEDDylation (IC₅₀ for tubulin=2.40 μM), which has strong anti-proliferative activity. Neddylation is a protein post-translational modification that covalently tags the ubiquitin-like protein NEDD8 to target proteins. Tubulin/NEDDylation-IN-1 forms hydrogen bonds with residues of tubulin and E1 NEDD8 activating enzyme (NAE) through methoxy and dithiocarbamate groups and inhibits NEDDylation and microtubulin in an ATP-dependent manner. tube polymerization .

HY-P1906

[pThr3]-CDK5 Substrate	CDK	Neurological Disease
[pThr3]-CDK5 Substrate is an effective Phospho-Thr3CDK5 Substrate. [pThr3]-CDK5 Substrate is derived from the sequence of the histone H1 peptide that docks in the active site of CDK5. [pThr3]-CDK5 Substrate is phosphorylated by CDK5 with a K_m value of 6 µM .

HY-P1906A

[pThr3]-CDK5 Substrate TFA	CDK	Neurological Disease
[pThr3]-CDK5 Substrate TFA is an effective Phospho-Thr3CDK5 Substrate. [pThr3]-CDK5 Substrate is derived from the sequence of the histone H1 peptide that docks in the active site of CDK5. [pThr3]-CDK5 Substrate is phosphorylated by CDK5 with a K_m value of 6 µM .

HY-N2025

Oroxin A	PPAR Glucosidase	Metabolic Disease
Oroxin A is the major component of an ethanol-water Oroxylum indicum (L.) Kurz (Bignoniaceae) seed extract (OISE). Oroxin A acts as a partial PPARγ agonist that can activate PPARγ transcriptional activation. Oroxin A activates PPARγ by docking into the PPARγ protein ligand-binding domain. Oroxin A also exhibits an inhibitory activity against α-glucosidase and an antioxidant capacity . Oroxin A exerts anti-breast cancer effects by inducing ER stress-mediated senescence .

HY-124858

SC99	STAT JAK Apoptosis	Cardiovascular Disease Cancer
SC99 is an orally active, selective STAT3 inhibitor targeting JAK2-STAT3 pathway. SC99 docks into the ATP-binding pocket of JAK2. SC99 inhibits phosphorylation of JAK2 and STAT3 with no effects on the other kinases associated with STAT3 signaling. SC99 inhibits platelet activation, aggregation and displays potent anti-myeloma, anti-thrombotic activities .

HY-N0451R

Acacetin (Standard) 5,7-Dihydroxy-4'-methoxyflavone (Standard)	Apoptosis Autophagy	Neurological Disease Inflammation/Immunology Cancer
Acacetin (Standard) is the analytical standard of Acacetin. This product is intended for research and analytical applications. Acacetin (5,7-Dihydroxy-4'-methoxyflavone) is an orally active flavonoid derived from Dendranthema morifolium. Acacetin docks in the ATP binding pocket of PI3Kγ. Acacetin causes cell cycle arrest and induces apoptosis and autophagy in cancer cells. Acacetin has potent anti-cancer and anti-inflammatory activity and has the potential for pain-related diseases research .

HY-124321

Metralindole hydrochloride	Others	Cancer
Metralindole hydrochloride is a significant inhibitor of human cyclin-dependent kinase-2 and Human Protein Kinase CK2 Holoenzyme, exhibiting high binding affinity in the context of lung cancer treatment. Metralindole hydrochloride demonstrates promising docking scores and molecular dynamics stability, indicating its potential efficacy as a therapeutic agent against non-small cell lung cancer. Metralindole hydrochloride further shows excellent pharmacokinetic properties, including outstanding solubility and bioavailability, making it a compelling candidate for future experimental validation in lung cancer therapy.

HY-163731

EGR-1-IN-1	Others	Inflammation/Immunology
EGR-1-IN-1 (IT25) is an inhibitor targeting EGR-1, with IC₅₀ of 1.86 μM. EGR-1-IN-1 can be used in the research of inflammatory skin diseases .

HY-149523

Anticancer agent 157	Apoptosis NO Synthase Caspase	Inflammation/Immunology Cancer
Anticancer agent 157 (compound 15) is a NO inhibitor (IC₅₀=0.62 μg/mL) with anti-inflammatory and anticancer activities. Anticancer agent 157 can bind to iNOS (inducible NO synthase) and caspase 8, causing nuclear fragmentation and chromatin condensation, inducing apoptosis. Anticancer agent 157 inhibits HT29 colon cancer cells (IC₅₀=2.45 μg/mL), Hep-G2 liver cancer cells (IC₅₀=3.25 μg/mL), and B16-F10 murine melanoma cells (IC₅₀=3.84 μg/mL) .

HY-157168

TrkA-IN-6	Trk Receptor	Neurological Disease
TrkA-IN-6 (compound R48) is a hydrazone-like, selective inhibitor of tropomyosin kinase type A receptor kinase (TrkA). TrkA-IN-6 exhibited a higher cytotoxic effect on U87 GBM cells than Temozolomide (HY-17364), with an IC₅₀ of 68.99 μM .

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-N2025R

Oroxin A (Standard)	PPAR Glucosidase	Metabolic Disease
Oroxin A (Standard) is the analytical standard of Oroxin A. This product is intended for research and analytical applications. Oroxin A is the major component of an ethanol-water Oroxylum indicum (L.) Kurz (Bignoniaceae) seed extract (OISE). Oroxin A acts as a partial PPARγ agonist that can activate PPARγ transcriptional activation. Oroxin A activates PPARγ by docking into the PPARγ protein ligand-binding domain. Oroxin A also exhibits an inhibitory activity against α-glucosidase and an antioxidant capacity . Oroxin A exerts anti-breast cancer effects by inducing ER stress-mediated senescence .

HY-161755

Anticancer agent 232	Others	Cancer
Anticancer agent 232 (compound 12f) is a glycohybrid designed using 1-azidoglycosides derived from d-glucose, d-galactose, and d-mannose. The IC₅₀ values of anticancer agent 232 against MCF-7 and MDA-MB231 cells are 1.05 μM and 18.03 μM, respectively .

HY-162520

DJ-1-IN-1	Others	Cancer
DJ-1-IN-1 (compound 797780-71-3) is a DJ-1 inhibitor. DJ-1-IN-1 exhibits antiproliferative activity in ACHN cells with an IC50 value of 12.18 μM and can inhibit the Wnt signaling pathway. DJ-1-IN-1 can be used in cancer research .

HY-144701

SABA1	Antibiotic Bacterial	Infection Inflammation/Immunology
SABA1 possesses antibacterial properties against Pseudomonas aeruginosa and Escherichia coli, with an IC₅₀ of 4.0 µM against E. coli ACC .

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.

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.

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-P1906

[pThr3]-CDK5 Substrate	CDK	Neurological Disease
[pThr3]-CDK5 Substrate is an effective Phospho-Thr3CDK5 Substrate. [pThr3]-CDK5 Substrate is derived from the sequence of the histone H1 peptide that docks in the active site of CDK5. [pThr3]-CDK5 Substrate is phosphorylated by CDK5 with a K_m value of 6 µM .

HY-P1906A

[pThr3]-CDK5 Substrate TFA	CDK	Neurological Disease
[pThr3]-CDK5 Substrate TFA is an effective Phospho-Thr3CDK5 Substrate. [pThr3]-CDK5 Substrate is derived from the sequence of the histone H1 peptide that docks in the active site of CDK5. [pThr3]-CDK5 Substrate is phosphorylated by CDK5 with a K_m value of 6 µM .

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-P10053

sPLA2-IIA Inhibitor	Peptides	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 .

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-N0451

Acacetin Maximum Cited Publications 8 Publications Verification 5,7-Dihydroxy-4'-methoxyflavone	Structural Classification Neurological Disease Classification of Application Fields Flavones Anti-aging Source classification Dendranthema morifolium (Ramat.) Tzvel. Plants Compositae Endogenous metabolite Human Gut Microbiota Metabolites Flavonoids Phenols Polyphenols Inflammation/Immunology Disease Research Fields	Apoptosis Autophagy
Acacetin (5,7-Dihydroxy-4'-methoxyflavone) is an orally active flavonoid derived from Dendranthema morifolium. Acacetin docks in the ATP binding pocket of PI3Kγ. Acacetin causes cell cycle arrest and induces apoptosis and autophagy in cancer cells. Acacetin has potent anti-cancer and anti-inflammatory activity and has the potential for pain-related diseases research .

HY-N2025

Oroxin A	Structural Classification Flavonoids Classification of Application Fields Flavones Source classification Metabolic Disease Bignoniaceae Plants Oroxylum indicum (Linn.) Bentham ex Kurz Disease Research Fields	PPAR Glucosidase
Oroxin A is the major component of an ethanol-water Oroxylum indicum (L.) Kurz (Bignoniaceae) seed extract (OISE). Oroxin A acts as a partial PPARγ agonist that can activate PPARγ transcriptional activation. Oroxin A activates PPARγ by docking into the PPARγ protein ligand-binding domain. Oroxin A also exhibits an inhibitory activity against α-glucosidase and an antioxidant capacity . Oroxin A exerts anti-breast cancer effects by inducing ER stress-mediated senescence .

HY-120294

Chrysin 6-C-glucoside 8-C-arabinoside	Structural Classification Flavonoids Rheum palmatum L. Flavones Polygonaceae Source classification Plants	CGRP Receptor TRP Channel
Chrysin 6-C-glucoside 8-C-arabinoside can inhibit the CGRP releasing and the activation of TRPV1 channel. Chrysin 6-C-glucoside 8-C-arabinoside can be used for anti-migraine research .

HY-103248

Toyocamycin 5 Publications Verification Vengicide	Infection Structural Classification Microorganisms Classification of Application Fields Antibiotics Source classification Antibacterial Disease Research Disease Research Fields Other Antibiotics	IRE1 Fungal Antibiotic Apoptosis CDK
Toyocamycin (Vengicide) is an adenosine analog produced by Streptomyces diastatochromogenes, acts as an XBP1 inhibitor. Toyocamycin blocks RNA synthesis and ribosome function, and induces apoptosis. Toyocamycin affects IRE1α-XBP1 pathway, and inhibits XBP1 mRNA cleavage with an IC₅₀ value of 80 nM with affecting IRE1α auto-phosphorylation. Toyocamycin specifically inhibits CDK9 with an IC₅₀ value of 79 nM .