Literature summary for 3.4.22.69 extracted from

Yang, S.; Chen, S.; Hsu, M.; Wu, J.; Tseng, C.K.; Liu, Y.; Chen, H.; Kuo, C.; Wu, C.; Chang, L.; Chen, W.; Liao, S.; Chang, T.; Hung, H.; Shr, H.; Liu, C.; Huang, Y.; Chang, L.; Hsu, J.; Peters, C.J.; Wang, A.H.; Hsu, M.
Synthesis, crystal structure, structure-activity relationships, and antiviral activity of a potent SARS coronavirus 3CL protease inhibitor (2006), J. Med. Chem., 49, 4971-4980.

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Cloned(Commentary)

Cloned (Comment)	Organism
-	Severe acute respiratory syndrome-related coronavirus

Crystallization (Commentary)

Crystallization (Comment)	Organism
sitting drop diffusion method, crystallization of SARS 3CLpro-inhibitor complexes	Severe acute respiratory syndrome-related coronavirus

Inhibitors

Inhibitors	Comment	Organism	Structure
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus
4-[2-(2-benzyloxycarbonylamino-3-tert-butoxy-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus
benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate	-	Severe acute respiratory syndrome-related coronavirus

Organism

Organism	UniProt	Comment	Textmining
Severe acute respiratory syndrome-related coronavirus	-	-	-

Purification (Commentary)

Purification (Comment)	Organism
-	Severe acute respiratory syndrome-related coronavirus

Synonyms

Synonyms	Comment	Organism
SARS coronavirus 3CL protease	-	Severe acute respiratory syndrome-related coronavirus

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000053	-	benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate	-	Severe acute respiratory syndrome-related coronavirus
0.000058	-	4-[2-(2-benzyloxycarbonylamino-3-tert-butoxy-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus
0.0006	-	benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate	-	Severe acute respiratory syndrome-related coronavirus
0.00066	-	4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus
0.00226	-	4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester	-	Severe acute respiratory syndrome-related coronavirus

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Release 2023.1 (January 2023)