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allosteric pocket

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46

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Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-156815
    YL-365

    		Orphan GPCR Neurological Disease Inflammation/Immunology
    YL-365 is a potent and selective GPR34 antagonist with an IC50 of 17 nM. YL-365 binds to a portion of the orthosteric binding pocket of GPR34 and induces allosteric changes that stabilize the receptor in an inactive conformation. YL-365 down-regulates expression of the proinflammatory gene iNOS in M1 microglia and suppresses proinflammatory responses. YL-365 reduces mechanical allodynia in a dose-dependent manner in a mouse model of neuropathic pain. YL-365 can be used for the research of neuropathic pain .
    YL-365
  • HY-159520
    Ofirnoflastum

    Ofirnoflast; HT-6184

    		 NEKs NOD-like Receptor (NLR) Caspase Apoptosis Pyroptosis NF-κB Cardiovascular Disease Inflammation/Immunology Cancer
    Ofirnoflastum (Ofirnoflast) is an orally active first-in-class allosteric NEK7 inhibitor with an IC50 of 46 nM. Ofirnoflastum binds an allosteric site adjacent to NEK7’s ATP-binding pocket, induces conformational shifts, disrupts NEK7-NLRP3 binding, blocks NLRP3 inflammasome assembly, spares NEK7’s physiological functions, and suppresses caspase-1, caspase-8, NF-κB, and TNF activity. Ofirnoflastum reduces pro-inflammatory cytokine production, suppresses ASC specks, IL-1β release, pyroptotic cell death, and leukemic burden, induces apoptosis and erythroid differentiation, restores hematopoiesis, and improves outcomes in colitis models. Ofirnoflastum can be used for the research of myelodysplastic syndromes, chronic myelomonocytic leukemia, and acute myeloid leukemia .
    Ofirnoflastum
  • HY-17537
    APY29
    Maximum Cited Publications
    11 Publications Verification

    		 IRE1 Cancer
    APY29, an ATP-competitive inhibitor, is an allosteric modulator of IRE1α which inhibits IRE1α autophosphorylation by binding to the ATP-binding pocket with IC50 of 280 nM. APY29 acts as a ligand that allosterically activates IRE1α adjacent RNase domain .
    APY29
  • HY-125269
    TED-347
    Maximum Cited Publications
    11 Publications Verification

    		 YAP Cancer
    TED-347 is a potent, irreversible, covalent and allosteric inhibitor at YAP-TEAD protein-protein interaction with an EC50 of 5.9 μM for TEAD4⋅Yap1 protein-protein interaction. TED-347 specifically and covalently bonds with Cys-367 within the central pocket of TEAD4 with a Ki of 10.3 μM. TED-347 blocks TEAD transcriptional activity and has antitumor activity .
    TED-347
  • HY-147105
    LRH-1 agonist-2

    		Orphan Nuclear Receptor Interleukin Related Inflammation/Immunology
    LRH-1 agonist-2 (Compound 6N) is a selective, full LRH-1 agonist with an EC50 of 15.7 nM. LRH-1 agonist-2 directly interacts with the Thr352 and His390 residues in the LRH-1 binding pocket, promotes allosteric signaling to the activation function surface (AFS), stabilizes the AFS and enhances coactivator recruitment. LRH-1 agonist-2 induces the anti-inflammatory cytokine IL-10, and reduces the pro-inflammatory cytokines IL-1β and TNFα. LRH-1 modulator-1 exerts anti-inflammatory effects in intestinal organoids. LRH-1 modulator-1 can be used in studies related to inflammatory bowel disease .
    LRH-1 agonist-2
  • HY-122630
    TH-257
    1 Publications Verification

    		 LIM Kinase (LIMK) Cancer
    TH-257 is a potent inhibitor of LIMK1 and LIMK2 with IC50 values of 84 nM and 39 nM for LIMK1 and LIMK2, respectively, and it can be used as a chemical probe for LIMK1 and LIMK2. TH-257 is an allosteric inhibitor targeting a binding pocket induced by an αC and DFG-out conformation. TH257 is exquisitely selective and no significant activity against the wider kinome has been observed in the KINOMEscan assay at 1 μM .
    TH-257
  • HY-110208
    BRD9876
    1 Publications Verification

    		 Kinesin Microtubule/Tubulin Cancer
    BRD9876 is the “rigor” inhibitor that locks kinesin-5 (Eg5) in a state with enhanced microtubules (MTs) binding, leading to bundling and stabilization of MTs. BRD9876 interacts with the tyrosine 104 residue that is part of the α4-α6 allosteric binding pocket. BRD9876 specifically targets microtubule-bound Eg5 and selectively inhibits myeloma over CD34 cells. BRD9876 has the potential for multiple myeloma (MM) research .
    BRD9876
  • HY-176710
    PAD-PF2

    		Protein Arginine Deiminase Opioid Receptor mAChR Neurological Disease Inflammation/Immunology Cancer
    PAD-PF2 is a PAD family inhibitor, as well as a κ-opioid receptor agonist (EC50 = 7.55 μM) and an M1 muscarinic acetylcholine receptor antagonist (IC50 = 12.3 μM). The IC50 values of PAD-PF2 against PAD1, PAD2, PAD3 and PAD4 are 109 nM, 27.9 nM, 106 nM and 20.1 nM, respectively. PAD-PF2 binds to the common allosteric pocket of PAD1-4, and its inhibitory effects on PAD2 and PAD4 are Ca 2+-dependent. PAD-PF2 inhibits protein citrullination in neutrophils. PAD-PF2 is applicable to research related to rheumatoid arthritis, neurodegenerative diseases and cancer .
    PAD-PF2
  • HY-157508
    VCP Activator 1
    2 Publications Verification

    		 p97 Others
    VCP Activator 1 is a VCP activator that dose-dependently stimulates VCP ATPase activity. VCP Activator 1 binds an allosteric pocket near the C-terminus. In addition, VCP Activator 1 binding site can also be occupied by a phenylalanine residue in the VCP C-terminal tail .
    VCP Activator 1
  • HY-115466
    MLT-748
    5 Publications Verification

    		 MALT1 Inflammation/Immunology
    MLT-748 is a potent, selective and allosteric inhibitor of MALT1, binds MALT1 in the allosteric Trp580 pocket, with an IC50 of 5 nM .
    MLT-748
  • HY-173352
    USP7 activator 1

    		Deubiquitinase Cancer
    USP7 activator 1 (compound MS-8) is an activator of USP7 by engaging the allosteric C-terminal binding pocket of USP7 .
    USP7 activator 1
  • HY-159805
    CDK2-IN-31

    		CDK Cancer
    CDK2-IN-31 is a CCNE1:CDK2 complex inhibitor with an IC50 of 0.13 μM. CDK2-IN-31 binds to a cryptic allosteric pocket at the CCNE1:CDK2 interface, inducing structural rearrangements of the CDK2 A-loop that disrupt the kinase's active conformation and interfere with substrate binding. CDK2-IN-31 inhibits phosphorylation of retinoblastoma protein 1 (RB1) in CCNE1-dependent ovarian cancer cells. CDK2-IN-31 impairs coenrichment of protein PRC1 with CCNE1-N112C:CDK2 complexes. CDK2-IN-31 can be used for the research of ovarian cancer .
    CDK2-IN-31
  • HY-161296
    TH6342

    		Bacterial HIV Infection
    TH6342 is a SAMHD1 modulator that binds to pretetrameric SAMHD1 and prevents its oligomerization and allosteric activation. SAMHD1 is a dNTP triphosphohydrolase and an HIV-1 restriction factor. SAMHD1 can limit the replication of retroviruses and DNA viruses and has antiviral effects. The inhibitory mechanism of TH6342 does not occupy the SAMHD1 nucleotide-binding pocket, gently binds the target, and functions as a chemical probe .
    TH6342
  • HY-156193
    PF-07208254

    		PDHK Cardiovascular Disease Metabolic Disease
    PF-07208254 is a selective, orally active allosteric inhibitor of branched-chain ketoacid dehydrogenase kinase (BDK) (IC50=110 nM, Ki=54 nM, KD=84 nM). PF-07208254 inhibits BDK-mediated BCKDH phosphorylation and enhances the catabolism of branched-chain amino acids (BCAAs) and branched-chain keto acids (BCKAs) by binding to the allosteric pocket of BDK, reducing BDK binding to BCKDH-E2 and promoting BDK degradation. PF-07208254 inhibits BDK activity in human skeletal muscle cells (IC50=540 nM) and has activity to improve cardiac function and metabolism. PF-07208254 can be used in the study of cardiometabolic diseases (e.g., heart failure, type 2 diabetes) .
    PF-07208254
  • HY-10118
    Filibuvir
    4 Publications Verification

    		 HCV DNA/RNA Synthesis Infection
    Filibuvir is an orally active, selective non-nucleoside inhibitor of the HCV nonstructural 5B protein (NS5B) RNA-dependent RNA polymerase (RdRp). Filibuvir binds noncovalently in the thumb II allosteric pocket of NS5B. Filibuvir inhibits genotype 1a and 1b replicons with EC50s of 59 nM for both isoforms, respectively . Filibuvir preferentially inhibits elongative RNA synthesis and potently decreases viral RNA accumulation .
    Filibuvir
  • HY-114314
    BA-53038B

    		HBV Infection
    BA-53038B is a HBV core protein allosteric modulator (CpAM), binding to the HAP pocket and modulating HBV capsid assembly. BA-53038B has antiviral activity for hepatitis B virus (HBV) with an EC50 value of 3.32 μM. BA-53038B can be used for the research of chronic hepatitis B .
    BA-53038B
  • HY-122184
    PET-16

    		HSP Apoptosis Cancer
    PET-16 is a selective HSP70 inhibitor that binds to an allosteric pocket of the substrate-binding domain. PET-16 inhibits the ability of HSP70 to cycle between ATP-bound and ADP-bound states. PET-16 induces apoptosis in multiple myeloma .
    PET-16
  • HY-124587
    MLT-747

    		MALT1 Inflammation/Immunology
    MLT-747 is a potent, selective, allosteric inhibitor of MALT1, binds MALT1 in the allosteric Trp580 pocket, with an IC50 of 14 nM .
    MLT-747
  • HY-13856
    (R)-PS210

    		PDK-1 Cancer
    (R)-PS210, the R enantiomer of PS210 (compound 4h-eutomer), is a substrate-selective allosteric activator of PDK1 with an AC50 value of 1.8 μM. (R)-PS210 targets to the PIF-binding pocket of?PDK1. PIF: The protein kinase C-related kinase 2 (PRK2)-interacting fragment .
    (R)-PS210
  • HY-165125
    (S)-VU0637120

    		Neuropeptide Y Receptor Metabolic Disease
    (S)-VU0637120 is a Y4R antagonist that effectively reduces the binding response of its endogenous ligand, pancreatic polypeptide (PP), on Y4R, with an IC50 value of 2.7 μM. (S)-VU0637120 binds to the allosteric site of Y4R, which is located in the core region of the Y4R transmembrane structure, near the binding pocket of pancreatic polypeptide (PP), with a KB value of 300-400 nM. (S)-VU0637120 holds potential for research in the field of metabolic diseases .
    (S)-VU0637120
  • HY-W837864
    PDK1 allosteric modulator 1

    		PDK-1 Others
    PDK1 allosteric modulator 1 is a molecule targeting PDK1 with a binding affinity of 8 μM. PDK1 allosteric modulator 1 is able to bind to the PIF pocket of PDK1, potentially affecting the biological activity of this kinase .
    PDK1 allosteric modulator 1
  • HY-179373
    UB-MBX-46

    		P2X Receptor Cardiovascular Disease Neurological Disease Cancer
    UB-MBX-46 is a potent and selective P2X7 receptor antagonist with IC50s of 0.514 nM (hP2X7R), 40.6 nM (rP2X7R), and 4.52 nM (mP2X7R), respectively. UB-MBX-46 interacts with the classical allosteric pocket of the human P2X7 receptor. UB-MBX-46 can be used for cancer, atherosclerosis, and neurode generation research .
    UB-MBX-46
  • HY-179241
    UNC10062

    		Dopamine Receptor Neurological Disease
    UNC10062 is a dopamine D1 receptor (D1R) positive allosteric modulator. UNC10062 specifically binds to the extracellular allosteric pocket (upper pocket) at the interface of transmembrane helices (TM) 1 and 7 of D1R. UNC10062 can increase dopamine potency and D1R-mediated cAMP production. UNC10062 can be used for the research of neurological disease, such as Parkinson's disease .
    UNC10062
  • HY-158038
    AurkA allosteric-IN-1

    		Aurora Kinase Mitosis Cancer
    AurkA allosteric-IN-1 (compound 6h) is an Aurora A (AurkA) inhibitor (IC50: 6.50 μM) that inhibits the catalytic activity and non-catalytic functions of Aurora A. Aurora A regulates the assembly of the bipolar mitotic spindle and the fidelity of chromosome segregation during mitosis and has non-catalytic functions. AurkA allosteric-IN-1 blocks the interaction of AurkA with the activator TPX2 by binding to the Y pocket of AurkA .
    AurkA allosteric-IN-1
  • HY-176980
    CCR6 antagonist 4

    		CCR Inflammation/Immunology
    CCR6 antagonist 4 (compound OXM1) is a potent and selective CC chemokine receptor 6 (CCR6) allosteric antagonist (IC50 = 158 nM). CCR6 antagonist 4 binds to an extracellular pocket and disrupts the receptor activation network. CCR6 antagonist 4 can be used for chronic inflammatory diseases research .
    CCR6 antagonist 4
  • HY-176979
    CCR6 antagonist 3

    		CCR Inflammation/Immunology
    CCR6 antagonist 3 (compound OXM2) is a potent and selective CC chemokine receptor 6 (CCR6) allosteric antagonist (IC50 = 166 nM). CCR6 antagonist 3 binds to an extracellular pocket and disrupts the receptor activation network. CCR6 antagonist 3 can be used for chronic inflammatory diseases research .
    CCR6 antagonist 3
  • HY-124308
    PS315

    		PKC Cancer
    PS315, a derivative of PS48 (HY-15967), is an allosteric PKC inhibitor by binding to the PIF-pocket of aPKC and inducing a displacement of the active site residue Lys111. PS315 inhibits the full-length and catalytic domain constructs of PKCζ (IC50=10 μM) and PKCη (IC50=30 μM). PS315 has anti-cancer activity .
    PS315
  • HY-178501
    KRAS-IN-45

    		Ras Cancer
    KRAS-IN-45 (Compound 1.019) is a KRAS inhibitor. KRAS-IN-45 can be used for the study of cancers .
    KRAS-IN-45
  • HY-178502
    KRAS-IN-46

    		Ras Cancer
    KRAS-IN-46 (Compound 1.013) is a KRAS inhibitor. KRAS-IN-46 can be used for the study of cancers .
    KRAS-IN-46
  • HY-149359
    IHMT-IDH1-053

    		Isocitrate Dehydrogenase (IDH) Cancer
    IHMT-IDH1-053 (compound 16) is a highly selectivity and irreversible IDH1-mutant inhibitor with an IC50 of 4.7 nM for IDH1 R132H. IHMT-IDH1-053 displays high selectivity against IDH1 mutants over IDH1 wt and IDH2 wt/mutants. IHMT-IDH1-053 inhibits 2-hydroxyglutarate (2-HG) production in IDH1 R132H mutant transfected 293T cells (IC50=28 nM). IHMT-IDH1-053 binds to the IDH1 R132H protein in the allosteric pocket adjacent to the NAPDH binding pocket through a covalent bond with residue Cys269. IHMT-IDH1-053 inhibits the proliferation of HT1080 cell line and primary AML cells which both bear IDH1 R132 mutants .
    IHMT-IDH1-053
  • HY-12447
    SMK-17

    		MEK Apoptosis Cancer
    SMK-17 is a selective, non-ATP-competitive MEK1/MEK2 inhibitor with IC50s of 62 nM and 56 nM, respectively. SMK-17 binds to the allosteric pocket of MEK1/2. SMK-17 induces apoptosis in tumor cell lines harboring β-catenin mutations .
    SMK-17
  • HY-169300
    KR-40795

    		Phosphodiesterase (PDE) Inflammation/Immunology
    KR-40795 is a potent inhibitor of ATX (autotaxin), with the IC50 of 0.13 μM. KR-40795 plays an important role for liver diseases .
    KR-40795
  • HY-162518
    Eg5-IN-3

    		Kinesin Microtubule/Tubulin Cancer
    Eg5-IN-3 (5) is an Eg5 inhibitor that targets the novel allosteric pocket (α4/α6/L11). Eg5-IN-3 (5) causes tubulin assembly distortion with irregular morphology, resulting in a typical mitotic arrest similar to Monastrol (HY-101071A) .
    Eg5-IN-3
  • HY-179371
    LIQ1

    		Pyruvate Kinase Interleukin Related Inflammation/Immunology
    LIQ1, a flavonoid derivative, is a potent Pyruvate kinase M2 (PKM2) allosteric inhibitor (IC50 = 0.39 μM; Kd = 4.5 μM) targeting Arg43 within the polyarginine pocket. LIQ1 exhibits efficacy in a mouse model of LPS (HY-D1056)-induced endotoxemia, preventing the nuclear translocation of PKM2 and inhibiting its binding to HIF-1α, thereby suppressing IL-1β transcription. LIQ1 can be used for the research of endotoxemia [1].
    LIQ1
  • HY-181714
    EGFR-IN-203

    		EGFR Cancer
    EGFR-IN-203 is a EGFR kinase domain inhibitor targeting EGFR T790M/C797S/V948R. EGFR-IN-203 stably binds to the allosteric pocket of EGFR in an inactive conformation. EGFR-IN-203 can be used in research related to cancers such as non-small cell lung cancer .
    EGFR-IN-203
  • 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
  • HY-182529
    DHPS-IN-3

    		DNA/RNA Synthesis Cancer
    DHPS-IN-3 (Compound 26d) is a NAD-competitive DHPS inhibitor, with an IC50 of 0.0092 μM at 14 μM NAD and an IC50 of 0.069 μM at 250 μM NAD. DHPS-IN-3 is applicable for cancer research .
    DHPS-IN-3
  • HY-182778
    Anti-inflammatory agent 114

    		NOD-like Receptor (NLR) COX NO Synthase Inflammation/Immunology
    Anti-inflammatory agent 114 is an anti-inflammatory agent. Anti-inflammatory agent 114 binds to the allosteric inhibitory pocket in the NLRP3 NACHT domain. Anti-inflammatory agent 114 inhibits the expression of iNOS, COX-2 and NLRP3. Anti-inflammatory agent 114 can be used for the research of inflammatory diseases .
    Anti-inflammatory agent 114
  • HY-181987
    PSCdb01560

    		Dengue Virus DNA/RNA Synthesis Infection
    PSCdb01560 is a Dengue virus NS5 RNA-dependent RNA polymerase (RdRp) inhibitor. PSCdb01560 binds stably to the conserved allosteric N-pocket of the polymerase, maintains persistent interactions with key residues Arg729 and Arg737, and induces polymerase structure stabilization. PSCdb01560 can be used for the research of dengue virus infection .
    PSCdb01560
  • HY-181936
    Atg4B activator-1

    		Atg4 Autophagy Cancer
    Atg4B activator-1 (Compound 16a) is an allosteric, selective, and orally active ATG4B activator with a Kd of 0.2199 μM. Atg4B activator-1 binds to the allosteric pocket of ATG4B and induces conformational changes. Atg4B activator-1 induces Autophagy. Atg4B activator-1 inhibits the proliferation and migration of triple-negative breast cancer cells. Atg4B activator-1 can be used in studies related to triple-negative breast cancer .
    Atg4B activator-1
  • HY-122222
    MRL20

    		PPAR Others
    MRL20 is a PPARγ constitutive and allosteric agonist. MRL20 enhances the interaction between PPARγ and the co-activating peptide of TRAP220, with its EC50 being 10 nM. Even after being covalently blocked in the constitutive pocket by GW9662 (HY-16578) or T0070907 (HY-13202), MRL20 can still strengthen the interaction between PPARγ and TRAP220, with EC50 values of 176 and 440 nM respectively. MRL20 fails to completely inhibit its cell activation effect. MRL20 can be used to study the allosteric regulatory mechanism of PPARγ .
    MRL20
  • HY-183888
    H3B-616

    		Carbamoyl Phosphate Synthetase (CPS) Cancer
    H3B-616 is a selective carbamoyl phosphate synthetase 1 (CPS1) inhibitor with a human IC50 of 66 nM. H3B-616 binds to an allosteric pocket in the CPS1 integrating domain to exert target engagement and inhibit enzyme activity. H3B-616 can be used for the research of nonsmall cell lung cancer and gastric cancer .
    H3B-616
  • HY-183942
    USP7-IN-20

    		Deubiquitinase Apoptosis MDM-2/p53 PARP Caspase Cancer
    USP7-IN-20 is a highly selective USP7 inhibitor that binds allosterically to the allosteric pocket of USP7 in a non-competitive and reversible manner. USP7-IN-20 downregulates MDM2 protein levels and stabilizes p53, thereby inducing p21 expression and enhancing the ubiquitin-dependent degradation of MDM2. USP7-IN-20 effectively binds endogenous USP7 to inhibit cancer cell proliferation, and also induces apoptosis by promoting the cleavage of PARP and caspase 3. USP7-IN-20 can be widely used in cancer-related basic and translational research.
    USP7-IN-20
  • HY-171894
    AXSP0056BS

    		Biochemical Assay Reagents Neurological Disease Inflammation/Immunology
    AXSP0056BS is an allosteric GTP cyclohydrolase I (GCH1) inhibitor with an IC50 of 4 μM. AXSP0056BS is applicable to the research of neuropathic and inflammatory pain disorders .
    AXSP0056BS
  • HY-182270
    GPR61 Inverse agonist 2

    		Orphan GPCR Metabolic Disease
    GPR61 Inverse agonist 2 is a selective GPR61 inverse agonist with human IC50 of 6.2 nM and mouse IC50 of 20 nM, human Ki of 0.21 nM, and mouse Ki of 0.72 nM. GPR61 Inverse agonist 2 binds to an induced intracellular allosteric pocket of GPR61, disrupts receptor-Gαs interactions, and abolishes GPR61 constitutive activity. GPR61 Inverse agonist 2 does not alter food intake or body weight in healthy mice. GPR61 Inverse agonist 2 can be used for the research of cachexia/sarcopenia .
    GPR61 Inverse agonist 2
  • HY-186112
    PSFL2915

    		P2X Receptor Inflammation/Immunology
    PSFL2915 is a P2X receptor inhibitor with oral effectiveness, with an IC50 of 0.319 μM for human P2X3, 0.261 μM for rat P2X2/3, and 13.3 μM for human P2X2, and exhibits ~42-fold selectivity for human P2X3 over human P2X2. PSFL2915 inhibits human P2X3 activation by preventing allosteric tightening of the inner pocket of the head domain required for channel opening, with magnesium-dependent inhibition. PSFL2915 inhibits rat P2X2/3 and human P2X2 receptor activation, and has low activity against human P2X1, P2X4, and P2X7 receptors. PSFL2915 can be used for the research of chronic cough .
    PSFL2915

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