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TitleDiscovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 6876-6897, Year 2020
Publish dateFeb 3, 2020 (structure data deposition date)
AuthorsLiu, Y. / Wu, J. / Zhou, M. / Chen, W. / Li, D. / Wang, Z. / Hornsperger, B. / Aebi, J.D. / Marki, H.P. / Kuhn, B. ...Liu, Y. / Wu, J. / Zhou, M. / Chen, W. / Li, D. / Wang, Z. / Hornsperger, B. / Aebi, J.D. / Marki, H.P. / Kuhn, B. / Wang, L. / Kuglstatter, A. / Benz, J. / Muller, S. / Hochstrasser, R. / Ottaviani, G. / Xin, J. / Kirchner, S. / Mohr, S. / Verry, P. / Riboulet, W. / Shen, H.C. / Mayweg, A.V. / Amrein, K. / Tan, X.
External linksJ. Med. Chem. / PubMed:32530624
MethodsX-ray diffraction
Resolution2.77 - 3 Å
Structure data

PDB-6xz8:
Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-6xz9:
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one
Method: X-RAY DIFFRACTION / Resolution: 2.77 Å

Chemicals

ChemComp-HEC:
HEME C

ChemComp-O4T:
~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide

ChemComp-HOH:
WATER

ChemComp-O4W:
5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / CYTOCHROME P450 / CYP11B2 / ALDOSTERONE SYNTHASE

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