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Structure paper

Title2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Journal, issue, pagesEur J Med Chem, Vol. 151, Page 363-375, Year 2018
Publish dateNov 2, 2017 (structure data deposition date)
AuthorsChiaramonte, N. / Bua, S. / Ferraroni, M. / Nocentini, A. / Bonardi, A. / Bartolucci, G. / Durante, M. / Lucarini, L. / Chiapponi, D. / Dei, S. ...Chiaramonte, N. / Bua, S. / Ferraroni, M. / Nocentini, A. / Bonardi, A. / Bartolucci, G. / Durante, M. / Lucarini, L. / Chiapponi, D. / Dei, S. / Manetti, D. / Teodori, E. / Gratteri, P. / Masini, E. / Supuran, C.T. / Romanelli, M.N.
External linksEur J Med Chem / PubMed:29635168
MethodsX-ray diffraction
Resolution1.5 - 1.6 Å
Structure data

PDB-6evr:
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6ex1:
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-BZW:
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-N19:
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

Source
  • homo sapiens (human)
KeywordsLYASE / INHIBITOR / COMPLEX

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