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TitlePotent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 1941-1954, Year 2023
Publish dateDec 16, 2022 (structure data deposition date)
AuthorsGillis, E.P. / Parcella, K. / Bowsher, M. / Cook, J.H. / Iwuagwu, C. / Naidu, B.N. / Patel, M. / Peese, K. / Huang, H. / Valera, L. ...Gillis, E.P. / Parcella, K. / Bowsher, M. / Cook, J.H. / Iwuagwu, C. / Naidu, B.N. / Patel, M. / Peese, K. / Huang, H. / Valera, L. / Wang, C. / Kieltyka, K. / Parker, D.D. / Simmermacher, J. / Arnoult, E. / Nolte, R.T. / Wang, L. / Bender, J.A. / Frennesson, D.B. / Saulnier, M. / Wang, A.X. / Meanwell, N.A. / Belema, M. / Hanumegowda, U. / Jenkins, S. / Krystal, M. / Kadow, J.F. / Cockett, M. / Fridell, R.
External linksJ. Med. Chem. / PubMed:36719971
MethodsX-ray diffraction
Resolution1.56 Å
Structure data

PDB-8fiu:
Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-Y05:
N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsANTIVIRAL-PROTEIN/INHIBITOR / HIV-1 / Capsid / Ligand complex / ANTIVIRAL PROTEIN / ANTIVIRAL-PROTEIN-INHIBITOR complex

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