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Literature summary for 3.4.22.69 extracted from

  • Bacha, U.; Barrila, J.; Gabelli, S.B.; Kiso, Y.; Mario Amzel, L.; Freire, E.
    Development of broad-spectrum halomethyl ketone inhibitors against coronavirus main protease 3CL(pro) (2008), Chem. Biol. Drug Des., 72, 34-49.
    View publication on PubMedView publication on EuropePMC

Crystallization (Commentary)

Crystallization (Comment) Organism
enzyme-inhibitor complex, hanging-drop method Severe acute respiratory syndrome-related coronavirus

Inhibitors

Inhibitors Comment Organism Structure
benzyl [(1S)-1-benzyl-3-chloro-2-oxopropyl]carbamate potent and selective inhibitor Severe acute respiratory syndrome-related coronavirus
benzyl [(1S)-3-chloro-1-(4-fluorobenzyl)-2-oxopropyl]carbamate potent and selective inhibitor Severe acute respiratory syndrome-related coronavirus
benzyl [(1S)-3-chloro-1-(naphthalen-2-ylmethyl)-2-oxopropyl]carbamate potent and selective inhibitor Severe acute respiratory syndrome-related coronavirus
methyl 3-([N-[(benzyloxy)carbonyl]-L-valyl]amino)-5-fluoro-4-oxopentanoate potent and selective inhibitor Severe acute respiratory syndrome-related coronavirus
tert-butyl (3S)-3-[[(benzyloxy)carbonyl]amino]-5-bromo-4-oxopentanoate potent and selective inhibitor Severe acute respiratory syndrome-related coronavirus

Organism

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

Purification (Commentary)

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

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
Dabcyl-KTSAVLQSGFRKMQ-EDANS + H2O
-
Severe acute respiratory syndrome-related coronavirus Dabcyl-KTSAVLQ + SGFRKMQ-EDANS
-
?

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000306
-
benzyl [(1S)-1-benzyl-3-chloro-2-oxopropyl]carbamate
-
Severe acute respiratory syndrome-related coronavirus
0.000371
-
benzyl [(1S)-3-chloro-1-(naphthalen-2-ylmethyl)-2-oxopropyl]carbamate
-
Severe acute respiratory syndrome-related coronavirus
0.00038
-
benzyl [(1S)-3-chloro-1-(4-fluorobenzyl)-2-oxopropyl]carbamate
-
Severe acute respiratory syndrome-related coronavirus
0.0004
-
tert-butyl (3S)-3-[[(benzyloxy)carbonyl]amino]-5-bromo-4-oxopentanoate
-
Severe acute respiratory syndrome-related coronavirus
0.000512
-
methyl 3-([N-[(benzyloxy)carbonyl]-L-valyl]amino)-5-fluoro-4-oxopentanoate
-
Severe acute respiratory syndrome-related coronavirus