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.
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- 화학식: C23H17N7O5S2
- 분자량:535.55
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보관:
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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Biological Activity
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Chemical Information
- 순도&문서
- References
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Help & FAQs
Biological Activity
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DprE1 11.74 μM (IC50) |
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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 |
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.
Chemical Information
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분자량 535.55
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화학식 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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선적
Room temperature in continental US; may vary elsewhere.
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보관
Please store the product under the recommended conditions in the Certificate of Analysis.
순도&문서
References
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
DprE1-IN-16 Related Classifications
HY-187512 Related Classifications
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