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molecular dynamics simulation

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35

Inhibitors & Agonists

1

Biochemical Assay Reagents

2

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1

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Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-W007729
    Boc-L-Alaninol

    		Biochemical Assay Reagents Others
    Boc-L-Alaninol is a Boc-protected chiral amino alcohol. Boc-L-Alaninol can be used in the synthesis of optically active bipyridine-containing polymers .
    Boc-L-Alaninol
  • HY-169056
    SLC7A11-IN-2

    		Reactive Oxygen Species (ROS) Cancer
    SLC7A11-IN-2 (Compound 1) is an SLC7A11/xCT inhibitor. SLC7A11-IN-2 induces cell death in HeLa cells by lowering intracellular glutathione levels and increasing oxidative stress, thereby disrupting the oxidative balance within the cells, with an IC50 value of 10.23 μM. Molecular dynamics simulation analysis indicates that SLC7A11-IN-2 has a stronger binding affinity to SLC7A11 compared to Erastin (HY-15763). SLC7A11-IN-2 can be utilized in research within the field of cervical cancer .
    SLC7A11-IN-2
  • 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-179023
    CDK9-IN-45

    		CDK Apoptosis Reactive Oxygen Species (ROS) Caspase Bcl-2 Family c-Myc IAP Cancer
    CDK9-IN-45 (Compound B11) is a highly selective CDK9 inhibitor with IC50 values for CDK9 and CDK1 of 7.13 and 489.5 nM respectively. CDK9-IN-45 exhibits a potent inhibitory effect on colorectal cancer cells. CDK9-IN-45 induces cell apoptosis and leads to significant accumulation of ROS. CDK9-IN-45 activates Caspase-3, downregulates Mcl-1, XIAP, and c-Myc. CDK9-IN-45 can be used for research on colorectal cancer .
    CDK9-IN-45
  • HY-178447
    PPARγ agonist 20

    		PPAR Glutathione Peroxidase SOD TNF Receptor Interleukin Related NF-κB Infection Metabolic Disease Endocrinology
    PPARγ agonist 20 is a potent, orally active PPAR-γ agonist. PPARγ agonist 20 effectively increases antioxidant defenses (SOD, GSH) and reduces lipid peroxidation. PPARγ agonist 20 can upregulate of Pparg, Glut4, and AdipoQ, suppresses of TNF-α, IL-6, and NF-κB p65. PPARγ agonist 20 significantly lowers fasting blood glucose, improving glucose tolerance, and restoring metabolic balance in Streptozotocin (HY-13753)-Nicotinamide (HY-B0150)-induced diabetic rats. PPARγ agonist 20 can be used for the study of type 2 diabetes .
    PPARγ agonist 20
  • HY-179240
    UNC9815

    		Dopamine Receptor Neurological Disease
    UNC9815 is a D1 dopamine receptor (D1R) orthosteric allosteric modulator (PAM). UNC9815 can dose-dependently enhance the functional efficacy of dopamine in β-inhibitory protein recruitment experiments and cAMP accumulation experiments. When used in combination with other PAMs, UNC9815 exhibits a significant synergistic enhancement effect. UNC9815 can be used to study neurological and psychiatric diseases such as Parkinson's disease and schizophrenia .
    UNC9815
  • 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-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-121042
    BSBM6

    		Amyloid-β Others
    BSBM6 is a compound with the activity of inhibiting Aβ aggregation and regulating Aβ aggregation. BSBM6 can be demonstrated to inhibit Aβ aggregation through molecular dynamics simulation and related experiments, reducing soluble oligomers, and providing structural guidance for the design of new aggregation regulating ligands.
    BSBM6
  • HY-158792
    GK241

    		Others Others
    GK241 (compound 31a-c) is a 2-oxoamide-based compound that has inhibitory activity against human and mouse group IIA secretory phospholipase A2 (GIIA sPLA2) (IC50 of 143 nM and 68 nM, respectively), and its inhibitory mechanism was studied by molecular dynamics simulation.
    GK241
  • HY-180836
    DIX-01

    		Molecular Glues IKZF Family Apoptosis Cancer
    DIX-01 is a molecular gel degrader that can simultaneously induce the degradation of IKZF1/3 and GSPT1 mediated by CRBN. Its DC50 values are: IKZF1 (19.80 nM), IKZF3 (45.31 nM), and GSPT1 (120.1 nM). DIX-01 exhibits nanomolar-level potent anti-proliferative activity in various cancer cell lines. DIX-01 induces apoptosis in MV4-11 cells and significantly inhibits the growth of leukemia cells in zebrafish. DIX-01 can be used for the study of malignant hematological tumors .
    DIX-01
  • HY-179527
    LIG48

    		ROS Kinase Cancer
    LIG48 is ROS1 kinase domain and its mutant (G2032R ROS1 kinase domain) inhibitor. LIG48 remains within the mutated and wild-type ROS1 kinase domains. LIG48 can be used for the study of non-small cell lung cancer .
    LIG48
  • HY-179521
    CDK1-IN-8

    		CDK Apoptosis Cancer
    CDK1-IN-8 is a CDK1 inhibitor. CDK1-IN-8 inhibits cell migration, induces apoptosis, and arrests the cell cycle at the G2/M phase. CDK1-IN-8 leads to a significant downregulation of CDK1 protein levels in HepG2 cells. CDK1-IN-8 can be used for the study of hepatocellular carcinoma .
    CDK1-IN-8
  • HY-180824
    p38-α MAPK-IN-11

    		p38 MAPK Neurological Disease
    P38-α MAPK-IN-11 (Compound 4C) is a selective inhibitor of P38α MAPK that can cross the blood-brain barrier with an IC50 value of 43 nM. P38-α MAPK-IN-11 has extremely low inhibitory activity against other MAPK subtypes, namely p38β, p38γ, and p38δ, with IC50 values of > 100 nM, > 100 nM, and 48.6 mM respectively. P38-α MAPK-IN-11 exhibits outstanding neuroprotective effects and anti-neuroinflammatory effects in Alzheimer's disease-like rat models. P38-α MAPK-IN-11 can be used for the study of Alzheimer's disease .
    p38-α MAPK-IN-11
  • HY-N9664
    Crepidiaside B

    		SARS-CoV Virus Protease Infection
    Crepidiaside B is a plant-derived active component that can be found in Cichorium intybus. Crepidiaside B acts as a SARS-CoV-2 spike glycoprotein inhibitor and is used in research related to coronavirus disease 2019 (COVID-19) .
    Crepidiaside B
  • HY-180816
    PRMT5-MTA-IN-7

    		Histone Methyltransferase Cancer
    PRMT5-MTA-IN-7 (Compound 14) is a selective PRMT5-MTA inhibitor. PRMT5-MTA-IN-7 exhibits KD values of PRMT5-MTA-IN-7 for PRMT5-MTA and PRMT5-SAM of 236 nM and 2.84 μM respectively, and the IC50 values of 4.08 and 13.6 μM respectively. PRMT5-MTA-IN-7 can selectively inhibit the proliferation of MTAP-deficient cancer cells. PRMT5-MTA-IN-7 can be used for the study of colon cancer .
    PRMT5-MTA-IN-7
  • HY-164641
    GPR34 agonist 1

    		Orphan GPCR Drug Derivative Others
    GPR34 agonist 1 (Compound M1), a lysophosphatidylserine analogue, is an efficient GPR34 agonist .
    GPR34 agonist 1
  • HY-183701
    CD73/NTPDase1-IN-1

    		NTPDase CD73 Inflammation/Immunology Cancer
    CD73/NTPDase1-IN-1 is a dual NTPDase1 and CD73 inhibitor, with IC50 values of 2.20 μM and 1.70 μM against human targets, respectively. CD73/NTPDase1-IN-1 can be used in the research of diseases such as inflammation, immunity and tumors .
    CD73/NTPDase1-IN-1
  • HY-180369
    SIMR-2418

    		SARS-CoV Virus Protease Infection
    SIMR-2418 is an effective inhibitor of the main protease (M pro) of SARS-CoV-2, with an IC50 value of 20.7 μM. SIMR-2418 can be used for research on SARS-CoV-2 virus infection .
    SIMR-2418
  • HY-180541
    EGFR-IN-190

    		COX EGFR Apoptosis Cancer
    EGFR-IN-190 (Compound 3o) is an inhibitor that targets both EGFR (IC₅₀ = 0.028 μM) and COX-2 (IC₅₀ = 0.208 μM). EGFR-IN-190 exhibits potent inhibitory activity against MCF-7 cells and induces apoptosis (apoptosis). EGFR-IN-190 can be used for research on breast cancer .
    EGFR-IN-190
  • HY-P11831
    RD-pepcan-11

    		Cannabinoid Receptor PERK Inflammation/Immunology
    RD-pepcan-11 is a CB1 receptor agonist. RD-pepcan-11 increases the relative phosphorylation level of ERK1/2. RD-pepcan-11 mediates analgesic effects through interaction with CB1 receptors in a carrageenan-induced mouse inflammatory pain model. RD-pepcan-11 can be used in studies related to inflammatory pain .
    RD-pepcan-11
  • HY-182006
    TNF-α-IN-28

    		TNF Receptor NF-κB Inflammation/Immunology
    TNF-α-IN-28 (compound 4ea) is a TNF-α and NF-κB inhibitor with anti-inflammatory activity. TNF-α-IN-28 inhibits TNF-α and NF-κB expression. TNF-α-IN-28 interacts with TNF-α dimer .
    TNF-α-IN-28
  • HY-181689
    CAII/lX-IN-1

    		Carbonic Anhydrase Others
    CAII/lX-IN-1 (compound 14 (21,301,644)) is an inhibitor belonging to the N-acyl sulfonamides class, which selectively targets Carbonic Anhydrase IX and II. The IC50 values of CAII/lX-IN-1 against hCA-IX and hCA-II are 1.2 μM and 6.7 μM, respectively, with corresponding Ki values of 0.9 and 4.8 .
    CAII/lX-IN-1
  • HY-182687
    MRS7469

    		Adenosine Receptor Neurological Disease
    MRS7469 is a highly selective A1 adenosine receptor (A1AR) agonist with over 2000-fold selectivity over other adenosine receptor subtypes. MRS7469 stably binds to the orthosteric binding site of A1AR, and exhibits extremely high affinity for both humans and mice (e.g., human pKi is 8.67, mouse pKi is 9.43). By activating central A1AR, MRS7469 significantly induces hypothermia, motor inhibition and psychomotor dysfunction, and can be widely used in research related to depression and other relevant fields .
    MRS7469
  • HY-182001
    Multi-kinase-IN-13

    		Cholinesterase (ChE) GSK-3 Neurological Disease
    Multi-kinase-IN-13 (Compound 10F) is an inhibitor of AChE, BuChE, and GSK-3β, with an IC50 of 3 nM against hAChE, 303 nM against hBuChE, and 7.58 nM against GSK-3β. Multi-kinase-IN-13 exhibits in vitro iron chelating activity. AChE-IN-110 can be used in the research of Alzheimer's disease .
    Multi-kinase-IN-13
  • HY-181962
    ZINC-1000507789

    		RNA MTase Cancer
    ZINC-1000507789 is a non-covalent and reversible RNA cytosine-5 methyltransferase NSUN2 inhibitor. ZINC-1000507789 is applicable to the research of NSUN2-driven malignancies .
    ZINC-1000507789
  • HY-183293
    Cbl-b-IN-32

    		E1/E2/E3 Enzyme Others
    Cbl-b-IN-32 is a Cbl-b inhibitor with an IC50 of 6.83 μM. Cbl-b-IN-32 binds to the TKB-LH interface, stabilizes the inactive conformation of Cbl-b, engages Tyr363 via hydrogen bonds and water bridges, and forms hydrogen bonds with Phe261 and Phe263 .
    Cbl-b-IN-32
  • HY-181963
    ZINC-1000507824

    		DNA Methyltransferase PI3K Akt p38 MAPK ERK Cancer
    ZINC-1000507824 is a non-covalent reversible RNA cytosine-5 methyltransferase NSUN2 inhibitor. ZINC-1000507824 targets the SAM cofactor binding pocket of NSUN2 and forms stable NSUN2-ligand complexes. ZINC-1000507824 destabilizes oncogenic mRNAs encoding PI3K/AKT and MAPK/ERK pathway components, attenuates growth signals, reduces proliferative drive, and restores therapy sensitivity in cancer cells. ZINC-1000507824 can be used for the research of NSUN2-driven malignancies .
    ZINC-1000507824
  • HY-183675
    SfUAP-IN-1

    		Insecticide Infection
    SfUAP-IN-1 is an inhibitor of SfUAP (UDP-N-acetylglucosamine pyrophosphorylase from Spodoptera frugiperda) with an IC50 value of 108 nM. As a growth and development inhibitor, SfUAP-IN-1 impairs larval growth and development of Plutella xylostella (diamondback moth), Spodoptera frugiperda (fall armyworm) and Spodoptera litura (tobacco cutworm). SfUAP-IN-1 can be used in research on green pesticides targeting insect UAP .
    SfUAP-IN-1
  • HY-115373
    RO314724

    		MMP Inflammation/Immunology
    RO314724 is a selective MMP-1 inhibitor. RO314724 chelates to the catalytic zinc ion within the active site of MMP-1 and forms a stable complex with MMP-1. RO314724 can be used for the research of osteoarthritis .
    RO314724
  • HY-183066
    AChE-IN-115

    		Insecticide Cholinesterase (ChE) Infection
    AChE-IN-115 is an acetylcholinesterase (AChE) inhibitor. AChE-IN-115 forms stable complexes with AChE from Spodoptera litura (tobacco cutworm) and Tribolium castaneum (red flour beetle). AChE-IN-115 exhibits insecticidal activity .
    AChE-IN-115
  • HY-183303
    AChE-IN-116

    		Cholinesterase (ChE) Reactive Oxygen Species (ROS) Neurological Disease
    AChE-IN-116 is a selective acetylcholinesterase (AChE) inhibitor with an electric eel AChE IC50 of 1.60 μM and Ki of 1.72 μM. AChE-IN-116 exhibits weak ability to scavenge DPPH radical. AChE-IN-116 can be used for the research of Alzheimer's disease .
    AChE-IN-116
  • HY-181699
    ULK1-IN-5

    		ULK Cancer
    ULK1-IN-5 (Compound D1) is a selective ULK1 inhibitor with an IC50 of 14.91 nM. ULK1-IN-5 functionally inhibits the kinase activity of ULK1. ULK1-IN-5 reduces the phosphorylation level of ATG13. ULK1-IN-5 exerts antiproliferative effects on cervical cancer cells. ULK1-IN-5 is applicable to relevant research on cervical cancer .
    ULK1-IN-5
  • HY-181824
    Cholera toxin-IN-1

    		Bacterial Infection
    Cholera toxin-IN-1 is a potent competitive inhibitor of cholera toxin B subunit (CTB) with an IC50 value of 11.78 μM. Cholera toxin-IN-1 forms stable hydrogen bonds and hydrophobic interactions. Cholera toxin-IN-1 competitively blocks the binding of CTB to GM1 ganglioside. Cholera toxin-IN-1 can be used for the research of cholera .
    Cholera toxin-IN-1
  • HY-182346
    FBPase-IN-7

    		FBPase Metabolic Disease
    FBPase-IN-7 is a fructose-1,6-bisphosphatase (FBPase) inhibitor with an IC50 of 0.75 μM. FBPase-IN-7 binds to a cryptic allosteric pocket of FBPase, induces conformational rearrangement of key residues, forms a hydrogen-bond network, and disrupts substrate catalysis. FBPase-IN-7 confirms cellular stabilizes HuFBPase in hepatic cells. FBPase-IN-7 has hypoglycemic activity. FBPase-IN-7 can be used for the research of type 2 diabetes .
    FBPase-IN-7

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