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binding properties

" in MedChemExpress (MCE) Product Catalog:

71

Inhibitors & Agonists

2

Screening Libraries

6

Biochemical Assay Reagents

7

Peptides

14

Natural
Products

3

Isotope-Labeled Compounds

6

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Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-D0838
    Dodecyltrimethylammonium bromide

    		Biochemical Assay Reagents Others
    Dodecyltrimethylammonium bromide (DTAB) is a surfactant. Dodecyltrimethylammonium bromide interacts with DNA and changes the mechanical properties of DNA on binding and the specific binding parameters of the interaction .
    Dodecyltrimethylammonium bromide
  • HY-N0549
    (-)-α-Pinene

    		GABA Receptor Bacterial Virus Protease Endogenous Metabolite Neurological Disease
    (-)-α-Pinene is a monoterpene and shows sleep enhancing property through a direct binding to GABAA-benzodiazepine (BZD) receptors by acting as a partial modulator at the BZD binding site .
    (-)-α-Pinene
  • HY-16261B
    MC-DOXHZN hydrochloride
    5 Publications Verification

    (E/Z)-Aldoxorubicin hydrochloride; Doxorubicin(6-maleimidocaproyl)hydrazone hydrochloride

    		 Topoisomerase Drug-Linker Conjugates for ADC Cancer
    MC-DOXHZN ((E/Z)-Aldoxorubicin) hydrochloride is an albumin-binding proagent of Doxorubicin (DNA topoisomerase II inhibitor), with acid-sensitive properties .
    MC-DOXHZN hydrochloride
  • HY-106105
    ONO 3708

    		Others Others
    ONO 3708 is a TXA2/PGH2 receptor antagonist that can inhibit the binding properties of U46619 in unactivated intact human platelets, with an IC50 value of 38 nM .
    ONO 3708
  • HY-114582
    Lexitropsin

    		Others Others
    Lexitropsin is a netropsin derivative which is determined the binding and specificity properties in interaction with DNA and synthetic polynucleotides .
    Lexitropsin
  • HY-16261A
    MC-DOXHZN

    (E/Z)-Aldoxorubicin; Doxorubicin(6-maleimidocaproyl)hydrazone

    		 Topoisomerase Drug-Linker Conjugates for ADC Cancer
    MC-DOXHZN ((E/Z)-Aldoxorubicin) is an albumin-binding proagent of Doxorubicin (DNA topoisomerase II inhibitor), with acid-sensitive properties .
    MC-DOXHZN
  • HY-D0838S
    Dodecyltrimethylammonium-d25 bromide

    		Isotope-Labeled Compounds Others
    Dodecyltrimethylammonium-d25 (bromide) is the deuterium labeled Dodecyltrimethylammonium (bromide)[1]. Dodecyltrimethylammonium bromide (DTAB) is a surfactant. Dodecyltrimethylammonium bromide interacts with DNA and changes the mechanical properties of DNA on binding and the specific binding parameters of the interaction[2].
    Dodecyltrimethylammonium-d25 bromide
  • HY-D0838S1
    Dodecyltrimethylammonium-d34(bromide)

    		Isotope-Labeled Compounds Others
    Dodecyltrimethylammonium-d34 (bromide) is the deuterium labeled Dodecyltrimethylammonium (bromide)[1]. Dodecyltrimethylammonium bromide (DTAB) is a surfactant. Dodecyltrimethylammonium bromide interacts with DNA and changes the mechanical properties of DNA on binding and the specific binding parameters of the interaction[2].
    Dodecyltrimethylammonium-d34(bromide)
  • HY-157322
    SAV13

    		Others Infection
    SAV13 is an inhibitor of SaeR. SAV13 is an analogue of HR3744. SAV13 inhibits SaeR-DNA probe binding and has antivirulence properties .
    SAV13
  • HY-N0549R
    (-)-α-Pinene (Standard)

    		GABA Receptor Bacterial Virus Protease Endogenous Metabolite Neurological Disease
    (-)-α-Pinene (Standard) is the analytical standard of (-)-α-Pinene. This product is intended for research and analytical applications. (-)-α-Pinene is a monoterpene and shows sleep enhancing property through a direct binding to GABAA-benzodiazepine (BZD) receptors by acting as a partial modulator at the BZD binding site .
    (-)-α-Pinene (Standard)
  • HY-N7437
    Akuammidine

    		Opioid Receptor DNA/RNA Synthesis Neurological Disease Inflammation/Immunology
    Akuammidine, isolated from the seeds of Picralima nitida, shows a preference for μ-opioid binding sites with Ki values of 0.6, 2.4 and 8.6 μM at μ-, σ- and κ-opioid binding sites, respectively. Akuammidine possesses anti-inflammatory and anti-asthmatic properties .
    Akuammidine
  • HY-46317
    DMT-5Me-dC(Bz)-CE Phosphoramidite

    		DNA/RNA Synthesis Others
    DMT-5Me-dC(Bz)-CE Phosphoramidite is used in the preparation of locked nucleic acids (LNAs) for optimization of fluorescent oligonucleotide probes with improved spectral properties and target binding .
    DMT-5Me-dC(Bz)-CE Phosphoramidite
  • HY-161702
    RO6806051

    		FABP Metabolic Disease
    RO6806051 (compound12) is a potent dual fatty acid binding protein 4 and 5 (FABP4 and FABP5) inhibitor with good selectivity and absorption, distribution, metabolism and excretion (eADME) properties .
    RO6806051
  • HY-13756S
    Tacrolimus-13C,d2

    FK506-13C,d2; Fujimycin-13C,d2; FR900506-13C,d2

    		 Phosphatase FKBP Bacterial Autophagy Antibiotic Infection Inflammation/Immunology Cancer
    Tacrolimus- 13C,d2 is a 13C-labeled and deuterium labeled Tacrolimus. Tacrolimus (FK506), a macrocyclic lactone, binds to FK506 binding protein (FKBP) to form a complex. Tacrolimus inhibits calcineurin phosphatase, which inhibits T-lymphocyte signal transduction and IL-2 transcription. Immunosuppressive properties[1].
    Tacrolimus-13C,d2
  • HY-113667
    ASN04885796

    		Others Cardiovascular Disease Neurological Disease
    ASN04885796 (compound IV) is an GPR17 activator with an EC50 of 2.27 nM for GPR17 induced GTPγS binding. ASN04885796 has neuroprotective property and can be used for research of neurological diseases .
    ASN04885796
  • HY-P2516
    Tau Peptide (275-305) (Repeat 2 domain)

    		Tau Protein Neurological Disease
    Tau Peptide (275-305) (Repeat 2 domain) is the Alzheimer's tau fragment R2, corresponding to the second repeat unit of the microtubule-binding domain, which is believed to be pivotal to the biochemical properties of full tau protein .
    Tau Peptide (275-305) (Repeat 2 domain)
  • HY-13756A
    Tacrolimus monohydrate
    Maximum Cited Publications
    75 Publications Verification

    FK506 monohydrate; Fujimycin monohydrate; FR900506 monohydrate

    		 Phosphatase FKBP Autophagy Bacterial Antibiotic Infection Inflammation/Immunology Cancer
    Tacrolimus monohydrate (FK506 monohydrate), a macrocyclic lactone, binds to FK506 binding protein (FKBP) to form a complex and inhibits calcineurin phosphatase, which inhibits T-lymphocyte signal transduction and IL-2 transcription. Immunosuppressive properties .
    Tacrolimus monohydrate
  • HY-13756
    Tacrolimus
    Maximum Cited Publications
    75 Publications Verification

    FK506; Fujimycin; FR900506

    		 Phosphatase FKBP Bacterial Autophagy Antibiotic Infection Inflammation/Immunology Cancer
    Tacrolimus (FK506), a macrocyclic lactone, binds to FK506 binding protein (FKBP) to form a complex. Tacrolimus inhibits calcineurin phosphatase, which inhibits T-lymphocyte signal transduction and IL-2 transcription. Immunosuppressive properties .
    Tacrolimus
  • HY-P0122
    iRGD peptide
    5 Publications Verification

    c(CRGDKGPDC)

    		 Integrin Cancer
    iRGD peptide is a 9-amino acid cyclic peptide, triggers tissue penetration of agents by first binding to αv-integrins, then proteolytically cleaved in the tumor to produce CRGDK/R to interact with neuropilin-1, and has tumor-targeting and tumor-penetrating properties.
    iRGD peptide
  • HY-N10616
    Pseudobaptigenin

    		Others Metabolic Disease
    Pseudobaptigenin is a flavonoid. Pseudobaptigenin shows very good anticataract activity. Pseudobaptigenin has good binding affinity for the inhibition of glycation against γ-crystallin protein. Pseudobaptigenin also has good ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) property .
    Pseudobaptigenin
  • HY-P0185
    Endomorphin 1
    1 Publications Verification

    		 Opioid Receptor Neurological Disease
    Endomorphin 1, a high affinity, highly selective agonist of the μ-opioid receptor (Ki: 1.11 nM), displays reasonable affinities for kappa3 binding sites, with Ki value between 20 and 30 nM. Endomorphin 1 has antinociceptive properties .
    Endomorphin 1
  • HY-P0185A
    Endomorphin 1 acetate
    1 Publications Verification

    		 Opioid Receptor Neurological Disease
    Endomorphin 1 acetate, a high affinity, highly selective agonist of the μ-opioid receptor (Ki: 1.11 nM), displays reasonable affinities for kappa3 binding sites, with Ki value between 20 and 30 nM. Endomorphin 1 acetate has antinociceptive properties .
    Endomorphin 1 acetate
  • HY-120948
    RU 45196

    		Others Others
    RU 45196 is an 11 beta-substituted 19-norsteroid of the estra-4,9-diene series. RU 45196 displays fluorescence properties (excitation at 480 nm, emission at 525 nm) as well as high binding affinities for the glucocorticoid and progesterone receptors .
    RU 45196
  • HY-B0278
    Bacitracin Zinc

    Zinc bacitracin

    		 Bacterial Antibiotic Infection
    Bacitracin Zinc is a complex formed by the binding of Bacitracin (HY-107193) with zinc ions. Bacitracin Zinc is an orally active polypeptide antibiotic with bactericidal properties. Bacitracin Zinc can cause DNA and deoxyribose damage, as well as improve the gut microbiota of broiler and beef cattle .
    Bacitracin Zinc
  • HY-P2995
    Hemoglobin

    		Biochemical Assay Reagents Others
    Hemoglobin is a iron-containing protein in red blood cells with oxygen binding properties. Hemoglobin consits of heme, which binds to oxygen. Hemoglobin also transports other gases, such as carbon dioxide, nitric oxide, hydrogen sulfide and sulfide. Hemoglobin absorbs unneeded oxygen in tissues, as an antioxidant .
    Hemoglobin
  • HY-106056
    Zindoxifene

    D 16726

    		 Others Cancer
    Zindoxifene is a partial anti-estrogen. Zindoxifene works primarily by binding to estrogen receptors, thereby inhibiting the growth of estrogen-dependent tumor cells. Zindoxifene is able to exhibit the dual properties of estrogen agonists and antagonists and can be used in research and development to target estrogen-dependent tumors, such as prostate and breast cancer .
    Zindoxifene
  • HY-130000
    Pirmitegravir

    STP0404

    		 HIV Integrase HIV Infection
    Pirmitegravir is a potent and first-in-class inhibitor of allosteric integrase (ALLINI) that targets LEDGF/p75 binding site. Pirmitegravir displays picomolar IC50 in human PBMCs with a >24,000 therapeutic index against HIV-1. Pirmitegravir harbors outstanding anti-virus and safety properties .
    Pirmitegravir
  • HY-119437
    FLTX1
    2 Publications Verification

    		 Estrogen Receptor/ERR Cancer
    FLTX1 is a fluorescent Tamoxifen derivative that can specifically label intracellular Tamoxifen-binding sites (estrogen receptors) under permeabilized and non-permeabilized conditions. FLTX1 exhibits the potent antiestrogenic properties of Tamoxifen in breast cancer cells. FLTX1 is devoid of the estrogenic agonistic effect on the uterus .
    FLTX1
  • HY-13756AR
    Tacrolimus monohydrate (Standard)

    		Phosphatase FKBP Autophagy Bacterial Antibiotic Infection Inflammation/Immunology Cancer
    Tacrolimus (monohydrate) (Standard) is the analytical standard of Tacrolimus (monohydrate). This product is intended for research and analytical applications. Tacrolimus monohydrate (FK506 monohydrate), a macrocyclic lactone, binds to FK506 binding protein (FKBP) to form a complex and inhibits calcineurin phosphatase, which inhibits T-lymphocyte signal transduction and IL-2 transcription. Immunosuppressive properties .
    Tacrolimus monohydrate (Standard)
  • HY-13756R
    Tacrolimus (Standard)

    		Phosphatase FKBP Bacterial Autophagy Antibiotic Infection Inflammation/Immunology Cancer
    Tacrolimus (Standard) is the analytical standard of Tacrolimus. This product is intended for research and analytical applications. Tacrolimus (FK506), a macrocyclic lactone, binds to FK506 binding protein (FKBP) to form a complex. Tacrolimus inhibits calcineurin phosphatase, which inhibits T-lymphocyte signal transduction and IL-2 transcription. Immunosuppressive properties .
    Tacrolimus (Standard)
  • HY-118667
    Dehydroergosterol

    		Liposome Others
    Dehydroergosterolis a naturally occurring fluorescent sterol analog (Ex/Em=325/375 nm), which mimics the properties of cholesterol in cell membranes. DehydroergosterolEasily conjugated by cholesterol-binding proteins for real-time imaging in live cells. DehydroergosterolThe sterol environment and intracellular sterol transport in vivo can be probed/elucidated in real time .
    Dehydroergosterol
  • HY-162351
    EBP-IN-1

    		Others Metabolic Disease
    EBP-IN-1 (compound 11) is an inhibitor of emopamil-binding protein (EBP), a sterol isomerase in the cholesterol biosynthetic pathway. EBP-IN-1 has a long half-life in rodents and has good metabolic turnover and brain penetration properties. EBP-IN-1 enhances oligodendrocyte formation in human cortical organoids .
    EBP-IN-1
  • HY-162865
    FGFR2-IN-3

    		FGFR Cancer
    FGFR2-IN-3 is an inhibitor of fibroblast growth factor receptor 2 (FGFR2). FGFR2-IN-3 has good binding properties, forming key interactions and inducing conformational changes in FGFR2. FGFR2-IN-3 can be used for research on tumors .
    FGFR2-IN-3
  • HY-158125
    PSMA binder-2

    		PSMA Cancer
    PSMA binder-2 is a ligand for PSMA and can be used to synthesize Ac-PSMA-trillium. Ac-PSMA-trillium is a suitable PSMA-targeting compound with improved PSMA binding properties and pharmacokinetic properties. PSMA ligands have different biological applications after being modified with different radioactive isotopes. If labeled with 111In, it can be used as DOTA chelating agent and imaging agent. Or labeled with 225Ac as a Macropa chelator for targeted radionuclide therapy (TRT) in the study of metastatic castration-resistant prostate cancer (mCRPC) .
    PSMA binder-2
  • HY-N0153
    Naringin
    10+ Cited Publications

    Naringoside

    		 Cytochrome P450 Autophagy Mitophagy Endogenous Metabolite Inflammation/Immunology Cancer
    Naringin is a major flavanone glycoside obtained from tomatoes, grapefruits, and many other citrus fruits. Naringin exhibits biological properties such as antioxidant, anti-inflammatory, and antiapoptotic activities. Naringin also inhibits proliferation and invasion and induces apoptosis in human osteosarcoma cells by inhibiting zinc finger E-box binding homeobox 1 (Zeb1) .
    Naringin
  • HY-103304
    CGRP antagonist 4

    		Others Neurological Disease
    CGRP antagonist 4 is an antagonist of calcitonin gene-related peptide (CGRP) receptor. CGRP antagonist 4 shows the highest affinity for CGRP receptors in the human brain. CGRP antagonist 4 can be used to study the binding properties of non-peptide calcitonin gene-related peptide (CGRP) receptor antagonist (gepants) in rat, pig and human menes .
    CGRP antagonist 4
  • HY-N0153R
    Naringin (Standard)

    Naringoside (Standard)

    		 Endogenous Metabolite Cytochrome P450 Mitophagy Autophagy Inflammation/Immunology Cancer
    Naringin is a major flavanone glycoside obtained from tomatoes, grapefruits, and many other citrus fruits. Naringin exhibits biological properties such as antioxidant, anti-inflammatory, and antiapoptotic activities. Naringin also inhibits proliferation and invasion and induces apoptosis in human osteosarcoma cells by inhibiting zinc finger E-box binding homeobox 1 (Zeb1) .
    Naringin (Standard)
  • HY-145857
    GRP78-IN-1

    		HSP Apoptosis Cancer
    GRP78-IN-1 exhibits several interactions with GRP78 residues with binding energy of -8.07 kcal/mol. GRP78-IN-1 shows the potent cytotoxic, anti-proliferative in cancer cells. GRP78-IN-1 exhibits promising apoptosis in breast cancer cells and wound healing properties .
    GRP78-IN-1
  • HY-163746
    BuChE-IN-11

    		Cholinesterase (ChE) Neurological Disease
    BuChE-IN-11 (Compound 3b-1) is an selective BuChE inhibitor with an IC50 of 0.44 μM for hBuChE. BuChE-IN-11 has high blood-brain barrier permeability and exhibits strong antioxidant activity due to its free radical scavenging properties. BuChE-IN-11 interacts with the choline binding site, acetyl binding site, and peripheral anionic site, exhibiting submicromolar BuChE inhibitory activity and preventing β-amyloid (Aβ) self-aggregation. BuChE-IN-11 holds promise for research in the field of Alzheimer's disease .
    BuChE-IN-11
  • HY-110024A
    S-14506

    		5-HT Receptor Neurological Disease
    S-14506 hydrochloride is a potent 5-HT1A agonist. S-14506 hydrochloride displays dopamine antagonist properties by blocking dopamine D2 receptors. S-14506 hydrochloride inhibits the in vivo binding of [3H]raclopride in striatum and olfactory bulbs. S-14506 hydrochloride has the potential for the research of anxiolytic agent .
    S-14506
  • HY-132194
    ERα degrader-2

    		Estrogen Receptor/ERR Cancer
    ERα degrader-2 is a selective estrogen receptor degrader (SERD) with potent binding affinity with ERα (IC50=17.1 nM), good degradation efficacy (EC50=0.3 nM). ERα degrader-2 exhibits favorable pharmacokinetic properties and excellent agentgability, can be used for HER + breast cancer research .
    ERα degrader-2
  • HY-105115
    Abecarnil

    ZK 112119

    		 GABA Receptor Neurological Disease
    Abecarnil (ZK 112119) is a ligand or a partial agonist for benzodiazepine (BZ) receptor. Abecarnil possesses anxiolytic and anticonvulsant properties. Abecarnil can act as a positive allosteric modulator of GABAA receptor. Abecarnil inhibits the binding of the BZ [3H]lormetazepam to rat cerebral cortex membranes, with an IC50 of 0.82 nM. Abecarnil can be used for epilepsy research .
    Abecarnil
  • HY-N2587
    Irigenin

    		Integrin Apoptosis Cancer
    Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells .
    Irigenin
  • HY-B0278R
    Bacitracin Zinc (Standard)

    Zinc bacitracin (Standard)

    		 Bacterial Antibiotic Infection
    Bacitracin Zinc (Standard) is the analytical standard of Bacitracin Zinc (HY-B0278). Bacitracin Zinc (Standard) is a complex formed by the binding of Bacitracin (HY-107193) with zinc ions. Bacitracin Zinc (Standard) is an orally active polypeptide antibiotic with bactericidal properties. Bacitracin Zinc (Standard) can cause DNA and deoxyribose damage, as well as improve the gut microbiota of broiler and beef cattle .
    Bacitracin Zinc (Standard)
  • HY-12404
    Diminazene aceturate
    5 Publications Verification

    Diminazene diaceturate

    		 Parasite Angiotensin-converting Enzyme (ACE) Infection Inflammation/Immunology
    Diminazene aceturate (Diminazene diaceturate) is an anti-trypanosome agent for livestock. The main biochemical mechanism of the trypanocidal actions of Diminazene aceturate is by binding to trypanosomal kinetoplast DNA (kDNA) in a non-intercalative manner through specific interaction with sites rich in adenine-thymine base pairs. Diminazene aceturate is also an angiotensin-converting enzyme 2 (ACE2) activator and has strong and potent anti-inflammatory properties .
    Diminazene aceturate
  • HY-W127801
    Ethylenediaminetetraacetic acid trisodium hydrate

    EDTA trisodium hydrate

    		 Biochemical Assay Reagents Others
    Ethylenediaminetetraacetic acid (trisodium hydrate) is a class of organic compounds containing carboxylic acid functional groups. It is commonly used as a chelating agent in various industrial and medical applications, especially in the food and pharmaceutical industries. Ethylenediaminetetraacetic acid (trisodium hydrate) has strong metal ion binding properties and can be used to chelate trace metals that may affect product quality or stability. In addition, it is used as an anticoagulant in blood collection tubes and as a stabilizer in some cosmetic and personal care products.
    Ethylenediaminetetraacetic acid trisodium hydrate
  • HY-160489
    PTK7/β-catenin-IN-2

    		β-catenin Cancer
    PTK7/β-catenin-IN-2 (compound 04967) is an inhibitor of PTK7/β-catenin. It inhibits the binding of PTK7 to β-catenin (IC50: 5.6 μM), thereby inhibiting the signaling of the Wnt/β-catenin pathway. PTK7/β-catenin-IN-2 targets cell growth dependent on the Wnt signaling pathway and has anticancer properties. PTK7/β-catenin-IN-2 also showed inhibitory potency against p53 and MDM2 binding with an IC50 of 157.1 μM .
    PTK7/β-catenin-IN-2
  • HY-14744B
    Levamlodipine hydrochloride

    (S)-Amlodipine hydrochloride; Levoamlodipine hydrochloride

    		 Calcium Channel Cardiovascular Disease
    Levamlodipine hydrochloride (Levoamlodipine hydrochloride) is a dihydropyridine calcium channel blocker. Levamlodipine hydrochloride reduces the inflow of calcium ions by blocking L-type calcium channels on vascular smooth muscle cells, thereby leading to vasodilation, lower blood pressure and lighten the burden on the heart. Levamlodipine hydrochloride has activity to lower blood pressure and relieve angina. The binding properties of Levamlodipine hydrochloride to human serum albumin (HSA) contribute to the study of drug transport and release mechanisms in the body .
    Levamlodipine hydrochloride
  • HY-W127789
    Ethylenediaminetetraacetic acid diammonium

    EDTA diammonium

    		 Biochemical Assay Reagents Others
    Ethylenediaminetetraacetic acid diammonium is a class of organic compounds containing both ammonium and carboxylic acid functional groups. It is commonly used as a chelating agent in various industrial and medical applications, especially in the food and pharmaceutical industries. Ethylenediaminetetraacetic acid diammonium has strong metal ion binding properties and can be used to chelate trace metals that may affect product quality or stability. In addition, it is used as an anticoagulant in blood collection tubes and as a clarifying agent in cosmetic and personal care products.
    Ethylenediaminetetraacetic acid diammonium
  • 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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