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molecular docking

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52

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2

Screening Libraries

3

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4

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Antibodies

Targets Recommended:
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 .
    Tris(2,4-di-tert-butylphenyl)phosphate
  • 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 .
    PCC0208017
  • 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 .
    Tubulin/NEDDylation-IN-1
  • 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 .
    Tris(2,4-di-tert-butylphenyl)phosphate (Standard)
  • 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 .
    TAX2 peptide
  • HY-123708
    SNAP 398299

    		Galectin 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.
    SNAP 398299
  • HY-162262
    α-Glucosidase-IN-48

    		Glycosidase Metabolic Disease
    α-Glucosidase-IN-48 (compound 9) is a potent inhibitor of α-Glucosidase, with IC50 of 1.30 μM .
    α-Glucosidase-IN-48
  • HY-163439
    α-Amylase/α-Glucosidase-IN-12

    		Amylases Glycosidase 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 .
    α-Amylase/α-Glucosidase-IN-12
  • 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 .
    ZINC36617540
  • 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 .
    HPPD-IN-2
  • HY-163109
    Carbonic anhydrase inhibitor 16

    		Carbonic Anhydrase Infection
    Carbonic anhydrase inhibitor 16 (compound 1) is a dengue protease inhibitor with inhibitory activity against carbonic anhydrase hCA I and hCA II (Ki: 28.5 nM, 2.2 nM) .
    Carbonic anhydrase inhibitor 16
  • 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 .
    AChE/BChE-IN-20
  • HY-149646
    HDAC6-IN-24

    		HDAC Cancer
    HDAC6-IN-24 (compound N1) is a inhibitor of HDAC6 .
    HDAC6-IN-24
  • 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 .
    TrkA-IN-6
  • HY-163731
    EGR-1-IN-1

    		DNA Methyltransferase 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 .
    EGR-1-IN-1
  • HY-159920
    PSB-22269

    		Orphan Receptor Neurological Disease Inflammation/Immunology
    PSB-22269 is a GPR17 antagonist with a Ki 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 .
    PSB-22269
  • 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-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 .
    SABA1
  • HY-156332
    TNKS-2-IN-2

    		PARP Cancer
    TNKS-2-IN-2 is a potent and selective inhibitor of TNKS2 with an IC50 of 22 nM .
    TNKS-2-IN-2
  • HY-162520
    DJ-1-IN-1

    		Wnt 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 .
    DJ-1-IN-1
  • HY-161755
    Anticancer agent 232

    		Endogenous Metabolite 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 .
    Anticancer agent 232
  • HY-168001
    TcNTPDase1-IN-1

    		NTPDase Infection Cancer
    TcNTPDase1-IN-1 (compound 16) is an inhibitor of nucleoside triphosphate diphosphohydrolase 1 (TcNTPDase1) from Trypanosoma cruzi in vitro. TcNTPDase1-IN-1 can be used in antibacterial, antitoxic and antitumor related research .
    TcNTPDase1-IN-1
  • 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.
    Metralindole hydrochloride
  • HY-157090
    AChE/MAO-B-IN-6

    		Monoamine Oxidase Cholinesterase (ChE) Neurological Disease
    AChE/MAO-B-IN-6 (compound 3a) is a dual inhibitor of AChE and h-MAO-B with potential to inhibit Alzheimer's disease .
    AChE/MAO-B-IN-6
  • HY-155240
    Tyrosinase-IN-13

    		Tyrosinase Cancer
    Tyrosinase-IN-13 (compound 3c), a derivative of Flurbiprofen (HY-10582), is a potent, non-competitive tyrosinase inhibitor (IC50=68 μM; Ki=36.3 μM). Tyrosinase-IN-13 is cytotoxic against hepatocellular carcinoma (HepG2), colorectal cancer (HT-29), and melanoma (B16F10) .
    Tyrosinase-IN-13
  • HY-157170
    CYP450-IN-1

    		Cytochrome P450 Cancer
    CYP450-IN-1 (compound 2e) is a potent inhibitor of CYP450 .
    CYP450-IN-1
  • HY-161071
    Antioxidant/anticancer agent 1

    		Fungal Infection Cancer
    Antioxidant/anticancer agent 1 (compound 5) is a pyrimidine-derivatized Schiff base based on pyrimidine hydroxy-1-naphthaldehyde and has antibacterial, antioxidant, antifungal, and anticancer properties. Antioxidant/anticancer agent 1 .
    Antioxidant/anticancer agent 1
  • HY-163723
    EGFR-IN-116

    		EGFR VEGFR Topoisomerase Cancer
    EGFR-IN-116 (compound 14D) is an anticancer agent. EGFR-IN-116 against EGFR has the IC50 values​of EGFR, VEGFR-2 and Topo II are 0.103 μM, 0.069 μM and 19.74 μM, respectively .
    EGFR-IN-116
  • 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-120294
    Chrysin 6-C-glucoside 8-C-arabinoside

    		CGRP Receptor TRP Channel Neurological Disease
    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 .
    Chrysin 6-C-glucoside 8-C-arabinoside
  • HY-149435
    HBV-IN-36

    		HBV Infection
    HBV-IN-36 (compound 42) is a HBV inhibior (IC50=2 μM), showing anti-HBV activity with EC50 of 0.58 μM .
    HBV-IN-36
  • HY-139144
    YM-08

    		Sirtuin HSP Neurological Disease Cancer
    YM-08 (Compounds 7a) is a brain-penetrant inhibitors of SIRT2,with the IC50 of 19.9 μM. YM-08 also is inhibitor of Hsp70 .
    YM-08
  • HY-157015
    Antifungal agent 81

    		Fungal Infection
    Antifungal agent 81(G22)exhibitsexcellent in vitro antifungal activities against Valsa mali withIC50values of 0.48 mg/L. Antifungal agent 81also exhibits excellent in vivo protective againstV. maliat 40 mg/L .
    Antifungal agent 81
  • HY-155737
    ET receptor antagonist 1

    		Estrogen Receptor/ERR Cardiovascular Disease
    ET receptor antagonist 1 (compound 16h) is an orally active ET receptor antagonist (IC50=0.18 nM), which can be used for research in pulmonary arterial hypertension (PAH). ET receptor antagonist 1 attenuates monocrotaline (HY-N0750) induced PAH in rat model .
    ET receptor antagonist 1
  • HY-155738
    ET receptor antagonist 2

    		Estrogen Receptor/ERR Cardiovascular Disease
    ET receptor antagonist 2 (compound 16j) is an orally active ET receptor antagonist (IC50=0.22 nM), which can be used for research in pulmonary arterial hypertension (PAH). ET receptor antagonist 2 attenuates monocrotaline (HY-N0750) induced PAH in rat model .
    ET receptor antagonist 2
  • HY-155739
    ET receptor antagonist 3

    		Estrogen Receptor/ERR Cardiovascular Disease
    ET receptor antagonist 3 (compound 17d) is an orally active ET receptor antagonist (IC50=0.26 nM), which can be used for research in pulmonary arterial hypertension (PAH). ET receptor antagonist 3 attenuates monocrotaline (HY-N0750) induced PAH in rat model .
    ET receptor antagonist 3
  • HY-161068
    hACE2/SP-IN-1

    		SARS-CoV Angiotensin-converting Enzyme (ACE) Infection
    hACE2/SP-IN-1 (compound 7a) is a dual inhibitor of hACE2 and coronavirus spike protein. hACE2/SP-IN-1 can bind to the spike protein and block cell entry, preventing SARS-CoV-2 from infecting human cells .
    hACE2/SP-IN-1
  • HY-143435
    AG6033

    		Apoptosis Cancer
    AG6033 is a potential novel CRBN modulator. AG6033 suppresses various tumor cells by modulating the interactions between CRBN and various antitumor target proteins. AG6033 can cause GSPT1 and IKZF1 degradation. AG6033 induces CRBN-dependent cytotoxic effect .
    AG6033
  • HY-162038
    RXP03

    		MMP Others
    RXP03 is a MMPs inhibitor with the Ki of 20 nM, 2.5 nM, 10 nM, 5nM and 105 nM for MMP-2, MMP-8, MMP-9, MMP-11, MMP-14, respectively .
    RXP03
  • HY-168064
    EGFR-IN-124

    		EGFR Cancer
    EGFR-IN-124 (compound 10A) is an EGFR inhibitor, with IC50 of 0.54 μM. EGFR-IN-124 can be used in anti-cancer research .
    EGFR-IN-124
  • HY-123702
    CAP-53194

    		Polo-like Kinase (PLK) 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 .
    CAP-53194
  • HY-W760546
    SARS-CoV-2 3CLpro-IN-15

    		SARS-CoV Virus Protease Infection
    SARS-CoV-2 3CLpro-IN-15 (compound a) is a beta-nitrostyrene coronavirus SARS-CoV-2 inhibitor that targets the SARS-CoV-2 3CL protease (3CLpro). SARS-CoV-2 3CLpro-IN-15 inhibits viral replication and transcription and plays a key role in the discovery of anti-COVID-19 lead compounds .
    SARS-CoV-2 3CLpro-IN-15
  • HY-P10053
    sPLA2-IIA Inhibitor

    		Phospholipase 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 .
    sPLA2-IIA Inhibitor
  • HY-149018
    ATX inhibitor 22

    		Phosphodiesterase (PDE) Cancer
    ATX inhibitor 22 is a novel inhibitor of ATX (autotaxin) with IC50 of 218 nM but lost its inhibitory activity of LPAR1 .
    ATX inhibitor 22
  • HY-150063
    Antibacterial agent 116

    		Penicillin-binding protein (PBP) Bacterial Infection
    Antibacterial agent 116 is a benzophenone-containing salicylanilide compound. Antibacterial agent 116 has potent antibacterial activity by inhibiting the peptidoglycan formation. Antibacterial agent 116 is used as a photoaffinity probe to label Acinetobacter baumannii penicillin-binding protein (PBP1b), block the propagation pathway to disrupt the growth of peptidoglycan chain .
    Antibacterial agent 116
  • HY-149763
    Aβ42 agonist-1

    		Amyloid-β Neurological Disease
    Aβ42 agonist-1 (compound 7a) is a small molecule compound that can promote Aβ42 aggregation. Aβ42 agonist-1 can interact with Aβ42 oligomers and pentamers to promote nontoxic aggregate self-assembly and rapid fibril formation. Aβ42 agonist-1 prevents Aβ42-induced cytotoxicity in HT22 hippocampal neuronal cells .
    Aβ42 agonist-1
  • HY-149764
    Aβ42 agonist-2

    		Amyloid-β Neurological Disease
    Aβ42 agonist-2 (compound 7b) is a small molecule compound that can promote Aβ42 aggregation. Aβ42 agonist-2 can interact with Aβ42 oligomers and pentamers to promote nontoxic aggregate self-assembly and rapid fibril formation. Aβ42 agonist-2 prevents Aβ42-induced cytotoxicity in HT22 hippocampal neuronal cells .
    Aβ42 agonist-2
  • HY-146282
    mGAT-IN-1

    		GABA Receptor Neurological Disease
    mGAT-IN-1 (compound 28) is a potent and non-selective GAT inhibitor. mGAT-IN-1 has a high inhibitory potency toward mGAT3, with an IC50 of 2.5 μM and pIC50 of 5.61 .
    mGAT-IN-1
  • HY-146280
    mGAT3/4-IN-1

    		GABA Receptor Neurological Disease Metabolic Disease
    mGAT3/4-IN-1 (compound 19b) is a potent mGAT3/mGAT4 inhibitor, with pIC50 values of 5.31 and 5.24, respectively. mGAT3/4-IN-1 exhibits a significant tactile allodynia reduction in diabetic neuropathic mice .
    mGAT3/4-IN-1
  • HY-146281
    mGAT3/4-IN-2

    		GABA Receptor Neurological Disease Metabolic Disease
    mGAT3/4-IN-2 (compound 27b) is a potent mGAT3/mGAT4 inhibitor, with pIC50 values of 5.44 and 5.25, respectively .
    mGAT3/4-IN-2

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