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Title1-Aryl-6,7-Dimethoxy-3,4-Dihydroisoquinoline-2(1H)-Sulfonamides as hCA XII Selective Inhibitors: Experimental and Theoretical Studies to Interrogate the Isoform Selectivity.
Journal, issue, pagesChemmedchem, Vol. 21, Page e70390-e70390, Year 2026
Publish dateMay 12, 2026 (structure data deposition date)
AuthorsRicci, F. / Di Fiore, A. / Angeli, A. / De Luca, L. / Mancuso, F. / Esposito, D. / De Simone, G. / Supuran, C.T. / Gitto, R.
External linksChemmedchem / PubMed:42493249
MethodsX-ray diffraction
Resolution1.05 - 1.15 Å
Structure data

PDB-30ta:
Crystal structure of hCA II in complex with 1-Aryl-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-30xx:
Crystal structure of hCA II in complex with an 1-Aryl-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MBO:
MERCURIBENZOIC ACID

PDB-1j8z:
Solution structure of beta3 analogue peptide (HCYS) of HIV gp41 600-612 loop.

ChemComp-HOH:
WATER

PDB-1j8y:
Signal Recognition Particle conserved GTPase domain from A. ambivalens T112A mutant

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsLYASE / Protein-inhibitor adduct / selective inhibitor / structure-based drug design

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