DprE1-IN-16
DprE1-IN-16 is a DprE1 inhibitor against Mycobacterium tuberculosis, with an IC50 value of 11.74 μM. DprE1-IN-16 binds within the catalytic site of DprE1, forming hydrogen bonds, π-cation interactions, π-sulfur interactions and hydrophobic contacts with Lys134, Gly117, Tyr415, Lys418, Cys387 and Val365. DprE1-IN-16 can be used in the research of bacterial and fungal infections as well as tuberculosis.
商品は「研究用試薬」です。人や動物の医療用・臨床診断用・食品用の製品ではありません。
研究用途以外に使用した場合、当社は一切の責任を負いかねます。
- 分子式: C23H17N7O5S2
- 分子量:535.55
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保管条件:
Please store the product under the recommended conditions in the Certificate of Analysis.
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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生物活性
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化学情報
- プロトコル
- 純度とドキュメンテーション
- 参考文献
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Help & FAQs
生物活性
製品説明
IC50 & Target
[1]|
DprE1 11.74 μM (IC50) |
Cellular Effect
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Cell Line
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Type | Value | Description | References |
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| WI-38 | IC50 |
447.51 μM
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Cytotoxicity against human normal lung fibroblast WI-38 cells assessed via MTT assay, with cells seeded and incubated for 24 h prior to compound addition, followed by MTT solution addition and 4 h incubation at 37°C in a 5% CO2 humidified atmosphere.
Cytotoxicity against human normal lung fibroblast WI-38 cells assessed via MTT assay, with cells seeded and incubated for 24 h prior to compound addition, followed by MTT solution addition and 4 h incubation at 37°C in a 5% CO2 humidified atmosphere.
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42492138 |
体外実験
DprE1-IN-16 (compound 3d) (7 days) potently inhibits the growth of Mycobacterium tuberculosis H37Ra with an MIC of 2.03 μM[1].
DprE1-IN-16 (24 h) inhibits the growth of Streptococcus pneumoniae (MIC = 6.27 μM), Staphylococcus aureus (MIC = 29.13 μM), Haemophilus influenzae (MIC = 3.13 μM), and Klebsiella pneumoniae (MIC = 14.58 μM), with bacteriostatic activity (MBC values 4-8× higher than MICs)[1].
DprE1-IN-16 potently inhibits recombinant Mycobacterium tuberculosis DprE1 enzyme activity with an IC50 of 11.74 μM[1].
DprE1-IN-16 (24 h) exhibits low cytotoxicity against WI-38 human lung fibroblasts with an IC50 of 447.51 μM and a high selectivity index of 220.0 relative to its antitubercular activity[1].
DprE1-IN-16 binds favorably to the Mycobacterium tuberculosis DprE1 active site with a docking score of -11.9 kcal·mol-1, forming multiple stabilizing interactions with key catalytic and structural residues[1].
DprE1-IN-16 (100 ns) forms a dynamically stable complex with Mycobacterium tuberculosis DprE1 over 100 ns of simulation, displaying consistent binding pose stability, preserved protein structural integrity, and sustained intermolecular interactions[1].
DprE1-IN-16 forms a thermodynamically stable complex with Mycobacterium tuberculosis DprE1, with a total binding free energy of -24.68 kcal·mol-1, driven by favorable van der Waals and electrostatic interactions[1].
DprE1-IN-16 (14.58-58.45 μM) inhibits the growth of Saccharomyces cerevisiae (MIC = 14.58 μM) and Candida albicans (MIC = 58.45 μM), with fungistatic activity (MFC values 8-9× higher than MICs)[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only. Further protocols information, click here.
化学情報
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分子量 535.55
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分子式 C23H17N7O5S2
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SMILES
S=C(N1)NC(C2=CC=C(OCC(NC3=CC=C(S(NC4=NC=CC=N4)(=O)=O)C=C3)=O)C=C2)=C(C#N)C1=O
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輸送条件
Room temperature in continental US; may vary elsewhere.
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保管条件
Please store the product under the recommended conditions in the Certificate of Analysis.
プロトコル
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Cell Cytotoxicity Assay
Cytotoxicity assays are usually based on the assessment of cell membrane damage, which can also be indirectly detected by measuring cell viability. Detection methods include MTT assay, CKK-8 assay, LDH assay and ATP assay, etc.
純度とドキュメンテーション
参考文献
Calculators
濃度 (開始) × 体積 (開始) = 濃度 (終了) × 体積 (終了)
DprE1-IN-16 関連分類
HY-187512 関連分類
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