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Molecular docking

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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
    3 Publications Verification

    		 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-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 .
    Jensenone
  • 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-N10336
    Notoginsenoside R4

    		VEGFR STAT Akt Ras Others
    Notoginsenoside R4 is a ginsenoside that can be isolated from ginseng roots. In the molecular docking results, Notoginsenoside R4 can target STAT3, AKT1, HRAS, VEGFA and CASP3 .
    Notoginsenoside R4
  • 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-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-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-75637
    3-Amino-5-methylpyrazole

    		Drug Intermediate Others
    5-Methyl-1H-pyrazol-3-amine is a pyrazole heterocyclic compound and can be used as a key intermediate for the synthesis of pyrazolylamide derivatives.
    3-Amino-5-methylpyrazole
  • 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-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-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-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-N17254
    Onjisaponin R

    		Amylases Metabolic Disease
    Onjisaponin R is an α-amylase inhibitor. Onjisaponin R can be used in diabetes research .
    Onjisaponin R
  • HY-179133
    HDB-1

    		P2Y Receptor PKA Raf MEK ERK Inflammation/Immunology
    HDB-1 is a selective inhibitor of the P2Y14 receptor (P2Y14R) with an IC50 of 26 pM. HDB-1 shows no significant inhibition on P2Y1R, P2Y2R, P2Y4R, P2Y6R, and P2Y12R. HDB-1 blocks the activation of hepatic stellate cells (HSC) by inhibiting the PKA/Raf1/MEK/ERK signaling pathway mediated by P2Y14R, thereby alleviating the core pathological process of liver fibrosis. HDB-1 can be used for the study of liver fibrosis .
    HDB-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-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-136177R
    Tris(2,4-di-tert-butylphenyl)phosphate (Standard)

    		Reference Standards 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-178954
    IDO1-IN-32

    		Indoleamine 2,3-Dioxygenase (IDO) Cancer
    IDO1-IN-32 (Compound 45) is a potent and orally effective IDO1 inhibitor with an IC50 of 10 pM. IDO1-IN-32 exhibits significant anti-proliferative activity against Hela cells. IDO1-IN-32 can significantly inhibit tumor growth in CT26 and LCC transplanted mouse models by activating anti-tumor immunity. IDO1-IN-32 can be used for research on colon cancer and breast cancer .
    IDO1-IN-32
  • HY-Y1013
    5-Bromonicotinic acid

    		Drug Intermediate Others
    5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .
    5-Bromonicotinic acid
  • HY-178923
    NNRT-IN-14

    		HIV Reverse Transcriptase Infection
    NNRT-IN-14 is an HIV-1 reverse transcriptase inhibitor (IC50 = 0.175 µM). NNRT-IN-14 can form hydrogen bonds with LYS101, PRO225, and PHE227, and π–π stacking with TYR181 and TRP229. NNRT-IN-14 can be used for the study of HIV .
    NNRT-IN-14
  • HY-59024
    δ-Carboline

    		Drug Intermediate Infection Cancer
    δ-Carboline is a nitrogen-containing heterocyclic compound, and its derivatives all exhibit anti-cancer and antibacterial activities .
    δ-Carboline
  • HY-178948
    HDAC10-IN-3

    		HDAC Cancer
    HDAC10-IN-3 (Compound 2a) is a potent HDAC10 inhibitor with an IC50s of 0.41, 37, 350 and 4500 nM against HDAC10, HDAC6, HDAC8 and HDAC1. HDAC10-IN-3 exhibits moderate cytotoxicity in KB and SK-OV-3 cells, but does not show significant cytotoxicity against most cancer cell lines. HDAC10-IN-3 can be used for the study of cancers .
    HDAC10-IN-3
  • 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-176744
    HER2-IN-22

    		EGFR Apoptosis Cancer
    HER2-IN-22 is a potent and selective HER2 inhibitor with an IC50 of 215 μM. HER2-IN-22 possesses killing activity against various tumor cells and can induce cell apoptosis. HER2-IN-22 significantly inhibits tumor growth. HER2-IN-22 can be used in the study for tumors such as HER2+ breast cancer .
    HER2-IN-22
  • HY-179039
    EGFR-IN-183

    		EGFR Cancer
    EGFR-IN-183 (Compound 5q) is an EGFR inhibitor. EGFR-IN-183 strongly binds to EGFR (T790M/L858R) mutants. EGFR-IN-183 exhibits anti-proliferative activity against MDA-MB-231, with an IC50 value of 16.4 μM. EGFR-IN-183 can be used for research on triple-negative breast cancer .
    EGFR-IN-183
  • HY-175540
    PDGFRα kinase-IN-2

    		PDGFR Cardiovascular Disease Cancer
    PDGFRα kinase-IN-2 is a potent PDGFR-α inhibitor with an IC50 of 2.1 nM. PDGFRα kinase-IN-2 exhibits anticancer activity against human colon cancer HT-29 cell with an IC50 of 1.48 μM. PDGFRα kinase-IN-2 has anti-angiogenic activity in zebrafish models and low embryonic lethality. PDGFRα kinase-IN-2 can used for the studies of colon cancer and anti-angiogenesis .
    PDGFRα kinase-IN-2
  • HY-157170
    CYP450-IN-1

    		Cytochrome P450 Cancer
    CYP450-IN-1 (compound 2e) is a potent inhibitor of CYP450 .
    CYP450-IN-1
  • HY-178941
    DHODH-IN-32

    		Dihydroorotate Dehydrogenase Apoptosis Caspase Reactive Oxygen Species (ROS) Cancer
    DHODH-IN-32 (Compound A1) is a DHODH inhibitor. DHODH-IN-32 shows significant cytotoxicity against NCI-60 cell lines, especially being sensitive to breast cancer, prostate cancer and leukemia cell lines. DHODH-IN-32 can induce cell apoptosis by activating the Caspase pathway. DHODH-IN-32 causes G0/G1 phase cell cycle arrest and inhibits cellular metabolism by ROS. DHODH-IN-32 exhibits significant anti-tumor properties in mouse breast cancer models. DHODH-IN-32 can be used for the study of breast cancer .
    DHODH-IN-32
  • HY-179377
    Aha1/Hsp90-IN-2

    		HSP Tau Protein Neurological Disease
    Aha1/Hsp90-IN-2 is a selective inhibitor of the Hsp90/Aha1 interaction, with its IC50 being 1.46 μM. Aha1/Hsp90-IN-2 inhibits the activation of Hsp90 ATPase activity mediated by Aha1 by specifically blocking the binding of Hsp90 to Aha1, thereby reducing tau protein aggregation. Aha1/Hsp90-IN-2 can be used for the study of neurodegenerative diseases, such as Alzheimer's disease .
    Aha1/Hsp90-IN-2
  • HY-179447
    PD-L1-IN-8

    		PD-1/PD-L1 Cancer
    PD-L1-IN-8 is a PD-L1 inhibitor (IC50 = 0.89 nM). PD-L1-IN-8 shows low CYP inhibition and minimal hERG activity. PD-L1-IN-8 can be used for the study of colon cancer .
    PD-L1-IN-8
  • HY-147036
    TTP-6171

    		Orthopoxvirus Infection
    TTP-6171 is a non-covalent inhibitor of Monkeypox virus I7L protease, and it can be used for research on poxvirus infections .
    TTP-6171
  • HY-178112
    CDK2-IN-47

    		CDK Apoptosis Cancer
    CDK2-IN-47 is a potent CDK2 inhibitor with an IC50 of 0.21 μM. CDK2-IN-47 exhibits outstanding anticancer activity against MCF-7, HCT-116, and MGC-803 cell lines. CDK2-IN-47 effectively induces G1 cell cycle arrest, retinoblastoma protein (Rb) dephosphorylation, and significant apoptosis. CDK2-IN-47 can be used for the studies of breast cancer, colorectal cancer and gastric cancer .
    CDK2-IN-47
  • HY-179446
    HP1-IN-2

    		Histone Methyltransferase Cancer
    HP1-IN-2 (Compound (R)-18) is a HP1/H3K9me3 interaction inhibitor with an IC50 of 18.1 μM. HP1-IN-2 can be used for studying various cancers with overexpression of HP1 .
    HP1-IN-2
  • HY-119292
    AP2238

    		Cholinesterase (ChE) Amyloid-β Neurological Disease
    AP2238 is a dual-function acetylcholinesterase (AChE) inhibitor with Ki values for human AChE (HuAChE) and butyrylcholinesterase (BuChE) of 21.7 and 48.9 μM respectively. AP2238 blocks the pro-fibrotic interaction between the peripheral site of AChE and Aβ, and can inhibit Aβ aggregation. AP2238 can be used for the research of Alzheimer's disease .
    AP2238
  • 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-179493
    DHFR-IN-25

    		Dihydrofolate reductase (DHFR) Bacterial Fungal Infection
    DHFR-IN-25 (Compound N2) is a type of inhibitor of dihydrofolate reductase (DHFR). DHFR-IN-25 is a broad-spectrum and highly effective antibacterial agent, particularly showing significant effects on Candida albicans and Staphylococcus aureus. DHFR-IN-25 can be used for the study of local anti-infection .
    DHFR-IN-25
  • HY-120465
    ZINC36617540

    		HIV 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-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-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-159920
    PSB-22269

    		Orphan Nuclear 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-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-144701R
    SABA1 (Standard)

    		Reference Standards Antibiotic Bacterial Infection Inflammation/Immunology
    Fluopicolide (Standard) is the analytical standard of Fluopicolide. This product is intended for research and analytical applications. Fluopicolide is the active compound.
    SABA1 (Standard)
  • 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-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-179057
    GSTA4-IN-1

    		Glutathione S-transferase Cancer
    GSTA4-IN-1 (Compound 3a) is a potent and competitive inhibitor of glutathione S-transferase A4 (GSTA4), with an IC50 of 3.12 μM and a Ki of 2.38 μM. GSTA4-IN-1 is cytotoxic to colorectal cancer cells. GSTA4-IN-1 can be used for research on colorectal cancer .
    GSTA4-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

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