| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Targets |
The molecular target of E3 ligase Ligand 18 is an E3 ubiquitin ligase. As a ligand for the E3 ubiquitin ligase complex, this compound binds to the E3 ligase and recruits the ubiquitin-proteasome system. In the context of PROTAC technology, this compound serves as the E3 ligase recognition element, while a linker connects it to a target protein ligand. This bifunctional design enables the targeted degradation of specific proteins by bringing the target protein into proximity with the E3 ligase.
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| ln Vitro |
In vitro studies demonstrate that E3 ligase Ligand 18 functions as a key component in PROTAC molecules. The compound binds to the E3 ubiquitin ligase and recruits the ubiquitin-proteasome system. When conjugated to a target protein ligand through a linker, the resulting PROTAC induces ubiquitination and degradation of the target protein. This compound is designed to facilitate targeted protein degradation in cellular systems through the ubiquitin-proteasome pathway. It is typically used as a synthetic building block in the preparation of complete PROTAC molecules.
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| ln Vivo |
In vivo activity data for E3 ligase Ligand 18 as a standalone compound are not reported, as it is utilized as a synthetic building block or ligand in PROTAC design rather than as a therapeutic agent itself. The in vivo efficacy of PROTAC molecules incorporating this E3 ligase ligand would depend on the specific target protein ligand and the overall pharmacokinetic properties of the complete PROTAC construct.
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| Enzyme Assay |
In vitro assays for evaluating E3 ligase Ligand 18 typically involve binding studies to assess its interaction with the E3 ubiquitin ligase. Surface plasmon resonance (SPR) or fluorescence polarization techniques can be used to measure the binding affinity (Kd) between the ligand and the E3 ligase. Competition binding assays using fluorescently labeled probes are also commonly used to determine the inhibitory concentration (IC50) of the ligand for E3 ligase binding.
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| Cell Assay |
In vitro cell-based assays for E3 ligase Ligand 18 typically involve its incorporation into PROTAC molecules followed by evaluation of target protein degradation in cultured cells. Cells are treated with PROTACs containing this E3 ligase ligand, and the levels of the target protein are measured by Western blotting or immunofluorescence to assess degradation efficiency. Dose-response experiments are performed to determine the DC50 (half-maximal degradation concentration) of the PROTAC construct.
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| Animal Protocol |
In vivo animal studies using E3 ligase Ligand 18 are conducted as part of the evaluation of complete PROTAC molecules that incorporate this E3 ligase ligand. Typical protocols involve administering PROTAC constructs to mouse xenograft models or disease-relevant animal models, followed by assessment of target protein degradation in harvested tissues via Western blot or immunohistochemistry. Pharmacodynamic endpoints include measurement of target protein levels and tumor growth inhibition.
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| ADME/Pharmacokinetics |
As a ligand building block rather than a therapeutic drug, comprehensive pharmacokinetic data for E3 ligase Ligand 18 alone are limited. The compound has a molecular formula of C17H17ClN6O4S and a molecular weight of 436.87. The chemical name is (2R)-3-({2-amino-9-[(4-chlorophenyl)methyl]-6-oxo-6,9-dihydro-3H-purin-8-yl}sulfanyl)-2-acetamidopropanoic acid.
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| Toxicity/Toxicokinetics |
The toxicity profile of E3 ligase Ligand 18 as an individual compound is not extensively characterized, as it is primarily used as a research reagent and synthetic building block. The compound is intended for research use only and is not approved for therapeutic use in humans. Standard laboratory safety practices, including the use of personal protective equipment, are recommended.
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| References | |
| Additional Infomation |
E3 ligase Ligand 18 (CAS 2241669-88-3) has a molecular formula of C17H17ClN6O4S and a molecular weight of 436.87. It is a small-molecule ligand that selectively binds to E3 ubiquitin ligases, enabling targeted protein degradation strategies such as PROTAC development. The compound is a substituted purine derivative. It can be conjugated to a target protein ligand through a linker to form a PROTAC.
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| Molecular Formula |
C17H17CLN6O4S
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| Molecular Weight |
436.872680425644
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| Exact Mass |
436.072
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| CAS # |
2241669-88-3
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| PubChem CID |
139600326
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| Appearance |
White to off-white solid powder
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| LogP |
0.9
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
29
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| Complexity |
687
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC(=O)N[C@@H](CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)N=C(NC2=O)N)C(=O)O
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| InChi Key |
CEOFSRBWEZNKGM-NSHDSACASA-N
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| InChi Code |
InChI=1S/C17H17ClN6O4S/c1-8(25)20-11(15(27)28)7-29-17-21-12-13(22-16(19)23-14(12)26)24(17)6-9-2-4-10(18)5-3-9/h2-5,11H,6-7H2,1H3,(H,20,25)(H,27,28)(H3,19,22,23,26)/t11-/m0/s1
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| Chemical Name |
(2R)-2-acetamido-3-[[2-amino-9-[(4-chlorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]propanoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO :~25 mg/mL (~57.23 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2890 mL | 11.4451 mL | 22.8901 mL | |
| 5 mM | 0.4578 mL | 2.2890 mL | 4.5780 mL | |
| 10 mM | 0.2289 mL | 1.1445 mL | 2.2890 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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