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TitleDesign, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 246, Page 115011-115011, Year 2022
Publish dateOct 19, 2022 (structure data deposition date)
AuthorsTinivella, A. / Nwachukwu, J.C. / Angeli, A. / Foschi, F. / Benatti, A.L. / Pinzi, L. / Izard, T. / Ferraroni, M. / Erumbi, R. / Christodoulou, M.S. ...Tinivella, A. / Nwachukwu, J.C. / Angeli, A. / Foschi, F. / Benatti, A.L. / Pinzi, L. / Izard, T. / Ferraroni, M. / Erumbi, R. / Christodoulou, M.S. / Passarella, D. / Supuran, C.T. / Nettles, K.W. / Rastelli, G.
External linksEur. J. Med. Chem. / PubMed:36516582
MethodsX-ray diffraction
Resolution1.83 - 2.01 Å
Structure data

PDB-8ev1:
Dual Modulators
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-8ev2:
Dual Modulators
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

Chemicals

ChemComp-WVW:
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

ChemComp-WVR:
(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

ChemComp-HOH:
WATER

ChemComp-LYQ:
(3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

ChemComp-WVE:
(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

Source
  • homo sapiens (human)
KeywordsDNA BINDING PROTEIN / ER-alpha / ligand complex / carbonic anhydrase

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