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TitleNovel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 1413-1418, Year 2008
Publish dateDec 21, 2007 (structure data deposition date)
AuthorsZhou, Y. / Webber, S.E. / Murphy, D.E. / Li, L.S. / Dragovich, P.S. / Tran, C.V. / Sun, Z. / Ruebsam, F. / Shah, A.M. / Tsan, M. ...Zhou, Y. / Webber, S.E. / Murphy, D.E. / Li, L.S. / Dragovich, P.S. / Tran, C.V. / Sun, Z. / Ruebsam, F. / Shah, A.M. / Tsan, M. / Showalter, R.E. / Patel, R. / Li, B. / Zhao, Q. / Han, Q. / Hermann, T. / Kissinger, C.R. / Lebrun, L. / Sergeeva, M.V. / Kirkovsky, L.
External linksBioorg. Med. Chem. Lett. / PubMed:18242088
MethodsX-ray diffraction
Resolution2.3 - 2.65 Å
Structure data

PDB-3br9:
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3bsa:
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3bsc:
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-DEY:
(2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia

ChemComp-HOH:
WATER

ChemComp-1PD:
2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia

ChemComp-2PD:
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

Source
  • hepatitis c virus
  • hepatitis c virus (isolate bk)
KeywordsTRANSFERASE / PROTEIN-LIGAND COMPLEX / METAL-BINDING / NUCLEOTIDE-BINDING / NUCLEOTIDYLTRANSFERASE / RIBONUCLEOPROTEIN / RNA REPLICATION / RNA-BINDING / RNA-DIRECTED RNA POLYMERASE / TRANSCRIPTION / TRANSCRIPTION REGULATION / CYTOPLASM / HOST-VIRUS INTERACTION / ANTIVIRAL / VIRAL NUCLEOPROTEIN / hydrolase / Transmembrane

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