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hydrophobic pocket

" in MedChemExpress (MCE) Product Catalog:

12

Inhibitors & Agonists

1

Natural
Products

Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-131976
    BVDV-IN-1

    		Flavivirus Infection
    BVDV-IN-1 is a non-nucleoside inhibitor (NNI) of bovine viral diarrhea virus (BVDV), with an EC50 of 1.8 μM. BVDV-IN-1 directly binds to a hydrophobic pocket of the BVDV RdRp. BVDV-IN-1 has antiviral activity against BVDV resistant to NNI thiosemicarbazone (TSC) .
    BVDV-IN-1
  • HY-N2204
    Swertiajaponin

    		Tyrosinase Inflammation/Immunology
    Swertiajaponin is a tyrosinase inhibitor, forms multiple hydrogen bonds and hydrophobic interactions with the binding pocket of tyrosinase, with an IC50 of 43.47 μM. Swertiajaponin also inhibits oxidative stress-mediated MAPK/MITF signaling, leading to decrease in tyrosinase protein level. Swertiajaponin suppresses melanin accumulation and exhibits strong anti-oxidative activity .
    Swertiajaponin
  • HY-W014223
    2,4′-Dihydroxybenzophenone

    Ultraviolet absorber UV-0

    		 Toll-like Receptor (TLR) Reactive Oxygen Species MyD88 IRAK NF-κB Inflammation/Immunology
    2,4′-Dihydroxybenzophenone (Ultraviolet absorber UV-0) occupies the hydrophobic pocket of MD2 and blocks the dimerization of TLR4. 2,4′-Dihydroxybenzophenone inhibits the LPS induced mtROS production, and LPS induced inflammatory response by downregulating pro-inflammatory mediators and decreasing the expression of MyD88, p-IRAK4, and NF-κB. 2,4′-Dihydroxybenzophenone is also a UV absorber .
    2,4′-Dihydroxybenzophenone
  • HY-123045
    PNU-292137

    		CDK Cancer
    PNU-292137 is an orally active, potent CDK2 inhibitor with IC50s of 37 nM and 92 nM for CDK2/cyclin A and CDK2/cyclin E, respectively. PNU-292137 makes interactions with the hydrophobic pocket at the back of the CDK2 ATP pocket. PNU-292137 efficiently inhibits tumor cell proliferation in human colon and prostate tumor cell lines. PNU-292137 exhibits antitumor activity (TGI>50%) in a mouse xenograft model .
    PNU-292137
  • HY-157480
    EGFR/AURKB-IN-1

    		EGFR Aurora Kinase Cancer
    EGFR/AURKB-IN-1 (compound 7) is a dual-targeted EGFR/AURKB inhibitor, and inhibits the phpsphorylations of L858R EGFR and AURKB with IC50s of 0.07 and 1.1, respectively. EGFR/AURKB-IN-1 occupies the hydrophobic region I or the αC-helix out pocket of EGFR and the back pocket of AURKB, inhibiting the growth, division and metastasis of tumor cells, thus can be used for cancer research .
    EGFR/AURKB-IN-1
  • HY-151437
    Antifungal agent 40

    		Fungal Infection
    Antifungal agent 40 is an antifungal agent which extends into the narrow hydrophobic pocket II of C.alb. CYP51. Antifungal agent 40 has an inhibitory effect on lanosterol 14α-demethylase (CYP51). Antifungal agent 40 inhibits biofilm formation .
    Antifungal agent 40
  • HY-146814
    EBOV/MARV-IN-3

    		Filovirus Infection
    EBOV/MARV-IN-3 (compound 32) is a potent EBOV and MARV inhibitor with IC50 values of 0.5, 1.2 µM, respectively. EBOV/MARV-IN-3 binds to the hydrophobic pocket close to EBOV Y517. EBOV/MARV-IN-3 shows antiviral activity .
    EBOV/MARV-IN-3
  • HY-162512
    CB-0821

    		CCR HIV Infection
    CB-0821 is a high affinity CCR5 inhibitor with a Ki of 0.04 nM. CB-0821 binds efficiently to the hydrophobic pocket of the CCR5 protein, to inhibit the interactions between viral protein and CCR5, thereby inhibiting viral entry. CB-0821 has the potential for anti-HIV research .
    CB-0821
  • HY-156405
    FTO-IN-10

    		Fat Mass and Obesity-associated Protein (FTO) Autophagy Metabolic Disease
    FTO-IN-10 (compound 7) is a potent human demethylase FTO (the fat mass and obesity-associated protein) inhibitor with an IC50 of 4.5 μM. FTO-IN-10 enters the FTO’s structural domain II binding pocket through hydrophobic and hydrogen bonding interactions. FTO-IN-10 induces DNA damage and autophagic cell death in A549 cells .
    FTO-IN-10
  • HY-164523
    PV1162

    		Checkpoint Kinase (Chk) Cancer
    PV1162 is a selective Chk2 inhibitor with an IC50 of 0.29 nM. PV1162 inhibits ATP binding to Chk2 by targeting the gatekeeper-dependent hydrophobic pocket, which is specific to Chk2 and located behind the ATP-binding site (adenine-binding region), thereby inhibiting the phosphorylation activity of Chk2. PV1162 holds potential application value in the field of cancer therapy .
    PV1162
  • HY-121900
    LT175

    		PPAR Metabolic Disease Endocrinology
    LT175, a dual PPARα/γ ligand, is an orally active partial agonist against PPARγ(hPPARα:EC50=0.22 μm; mPPARα:EC50=0.26 μm; hPPARγ:EC50=0.48 μm). LT175 interacts with PPARγ and affects the recruitment of the coregulators cyclic-AMP response element-binding protein-binding protein and nuclear corepressor 1 (NCoR1). LT175 interacts with PPARγ in a hydrophobic region called “diphenyl pocket”. LT175 has potent insulin-sensitizing effects and reduced adipogenic properties .
    LT175
  • HY-118097
    GW0072

    		Others Cancer
    Targeted molecular dynamics simulations of the entry of GW0072, a macromolecular ligand with flexible ionic properties, into the ligand-binding domain of the nuclear receptor PPARc were performed. Starting from the apo-form, where the ligand is located outside the receptor, the simulation ultimately locks the ligand into the binding pocket, yielding a structure very close to the holo-form. The results show that the entry process is mainly guided by hydrophobic interactions, and that the entry and exit pathways are very similar. We suggest that the TMD approach may be useful in distinguishing ligands generated by in silico docking. To address the question of the ligand entry process, we report targeted molecular dynamics (TMD) simulations of the binding of the GW0072 ligand to the ligand-binding domain (LBD) of the peroxisome proliferator-activated receptor gamma (PPARc). PPARc is a member of the nuclear receptor superfamily and an important agent target for many diseases. We chose to study this complex because (i) GW0072 is a large ionic, highly flexible ligand that includes aliphatic chains and polar groups, and (ii) previous simulations have defined a possible escape pathway for this ligand. Starting from the apo-form of the receptor (PDB.ID 1PRG, chain A), with the ligand located outside, TMD simulations converged on a holo-form complex that is close to the target structure (PDB.ID 4PRG, chain A), defining a permeation pathway into the binding pocket that is very similar to the escape pathway. However, during the entry of GW0072 into the receptor (Fig. 5), the helices are very mobile, and once the ligand is placed in the pocket, AF-2 becomes more rigid during the remainder of the simulation (Fig. S1 in the Supplementary Materials). This finding is in good agreement with the observations of Oberfield et al. [12], suggesting that despite the absence of direct interaction with the ligand, the presence of the ligand in the binding site stabilizes an intermediate conformation of AF-2, which may be responsible for the property of GW0072 as a partial agonist.
    GW0072

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