Carbonic anhydrase-IN-40
Carbonic anhydrase-IN-40 is a human carbonic anhydrase I/II inhibitor, with an IC50 of 16.900 nM against hCA I and an IC50 of 4.682 nM against hCA II. Carbonic anhydrase-IN-40 binds to the active site of the enzyme, coordinates with the catalytic zinc ion, forms π-π stacking interactions with active site residues, and makes hydrophobic contacts with the hydrophobic pocket. Carbonic anhydrase-IN-40 can serve as a lead compound for studies related to carbonic anhydrase inhibitors.
For research use only. We do not sell to patients.
- Formula: C22H18N2O4
- Molecular Weight:374.39
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Storage:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Biological Activity
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Chemical Information
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
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hCA I 16.900 nM (IC50) |
hCA II 4.682 nM (IC50) |
Carbonic anhydrase-IN-40 (compound 1) potently inhibits purified human carbonic anhydrase I with an IC50 of 16.900 nM; it also inhibits human carbonic anhydrase II with an IC50 of 4.682 nM, and its inhibitory activity against both isozymes is stronger than that of the positive control inhibitor Acetazolamide (HY-B0782)[1].
Carbonic anhydrase-IN-40 exhibits favorable predicted binding affinity for human carbonic anhydrase I and human carbonic anhydrase II, with predicted binding capacity for both isoforms stronger than that of Acetazolamide. Moreover, during 250 ns of MD simulation, it forms dynamically stable complexes with human carbonic anhydrase I and carbonic anhydrase II, where persistently existing key binding interactions (zinc coordination, π-π stacking, hydrophobic contacts) maintain the stability of the complexes with the two isoenzymes[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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Molecular Weight 374.39
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Formula C22H18N2O4
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SMILES
COC1=CC=C(C=C1)/C=C/C(C2=CC=C(C=C2)/N=N/C3=C(C=C(C=C3)O)O)=O
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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
Please store the product under the recommended conditions in the Certificate of Analysis.
Purity & Documentation
References
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
Carbonic anhydrase-IN-40 Related Classifications
HY-187383 Related Classifications
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