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TitleDNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Journal, issue, pagesCommun Chem, Vol. 6, Page 164-164, Year 2023
Publish dateApr 21, 2022 (structure data deposition date)
AuthorsJimmidi, R. / Chamakuri, S. / Lu, S. / Ucisik, M.N. / Chen, P.J. / Bohren, K.M. / Moghadasi, S.A. / Versteeg, L. / Nnabuife, C. / Li, J.Y. ...Jimmidi, R. / Chamakuri, S. / Lu, S. / Ucisik, M.N. / Chen, P.J. / Bohren, K.M. / Moghadasi, S.A. / Versteeg, L. / Nnabuife, C. / Li, J.Y. / Qin, X. / Chen, Y.C. / Faver, J.C. / Nyshadham, P. / Sharma, K.L. / Sankaran, B. / Judge, A. / Yu, Z. / Li, F. / Pollet, J. / Harris, R.S. / Matzuk, M.M. / Palzkill, T. / Young, D.W.
External linksCommun Chem / PubMed:37542196
MethodsX-ray diffraction
Resolution2.07 - 2.16 Å
Structure data

PDB-7ur9:
SARS-Cov2 Main protease in complex with inhibitor CDD-1845
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-7urb:
Sars-Cov2 Main Protease in complex with CDD-1733
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-7us4:
Sars-Cov2 Main Protease in complex with CDD-1819
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

Chemicals

ChemComp-O5F:
(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

ChemComp-HOH:
WATER

ChemComp-O5O:
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide

ChemComp-O69:
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / SARS-Cov2 / Main protease / inhibitor / Non-covalent / VIRAL PROTEIN / HYDROLASE-INHIBITOR complex / covalent / Sars-Cov2 Main protease / no-covalent

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