Literature summary for 3.4.21.59 extracted from

McGrath, M.E.; Sprengeler, P.A.; Hirschbein, B.; Somoza, J.R.; Lehoux, I.; Janc, J.W.; Gjerstad, E.; Graupe, M.; Estiarte, A.; Venkataramani, C.; Liu, Y.; Yee, R.; Ho, J.D.; Green, M.J.; Lee, C.S.; Liu, L.; Tai, V.; Spencer, J.; Sperandio, D.; Katz, B.A.
Structure-guided design of peptide-based tryptase inhibitors (2006), Biochemistry, 45, 5964-5973.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
beta-tryptase by the hanging drop vapour diffusion, 2 mg/ml protein in 10 mM MES, pH 6.1, and 2 M NaCl mixed with 0.1 M NaOAc, pH 4.6, 0.2 M ammonium sulfate, and 30% PEG 1500, 2-5 days at room temperature, X-ray diffraction structure determination and analysis at 1.6-2.5 A resolution, molecular modeling	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
1-acetyl-N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]prolinamide	-	Homo sapiens
acetyl [(1S)-5-amino-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)pentyl]carbamate	-	Homo sapiens
benzyl [(1S)-2-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-ylmethyl)-2-oxoethyl]carbamate	-	Homo sapiens
benzyl [(1S)-2-(1,3-benzothiazol-2-yl)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)ethyl]carbamate	-	Homo sapiens
benzyl [(1S)-5-amino-1-(1,3-benzothiazol-2-ylcarbonyl)pentyl]carbamate	-	Homo sapiens
benzyl [(1S,3E)-5-amino-1-(1,3-benzothiazol-2-ylcarbonyl)pent-3-en-1-yl]carbamate	-	Homo sapiens
methyl [(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]carbamate	-	Homo sapiens
additional information	library screening and inhibitor design and synthesis, inhibition mechanism, overview	Homo sapiens
N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-piperidin-4-ylpropyl]-3,4-difluorobenzamide	-	Homo sapiens
N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]-3,4-difluorobenzamide	-	Homo sapiens
N-[(1S)-3-azetidin-3-yl-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)propyl]-3,4-difluorobenzamide	-	Homo sapiens
N-[(1S)-5-amino-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)pentyl]-3,4-difluorobenzamide	-	Homo sapiens
prop-2-en-1-yl [(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]carbamate	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
commercial preparation	-	Homo sapiens	-

Synonyms

Synonyms	Comment	Organism
beta-tryptase	-	Homo sapiens

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000003	-	acetyl [(1S)-5-amino-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)pentyl]carbamate	-	Homo sapiens
0.000004	-	N-[(1S)-5-amino-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)pentyl]-3,4-difluorobenzamide	-	Homo sapiens
0.000006	-	1-acetyl-N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]prolinamide	-	Homo sapiens
0.000021	-	N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]-3,4-difluorobenzamide	-	Homo sapiens
0.000025	-	prop-2-en-1-yl [(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]carbamate	-	Homo sapiens
0.00013	-	methyl [(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-pyrrolidin-3-ylpropyl]carbamate	-	Homo sapiens
0.00045	-	N-[(1S)-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)-3-piperidin-4-ylpropyl]-3,4-difluorobenzamide	-	Homo sapiens
0.00059	-	N-[(1S)-3-azetidin-3-yl-1-([5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl]carbonyl)propyl]-3,4-difluorobenzamide	-	Homo sapiens
0.0073	-	benzyl [(1S)-5-amino-1-(1,3-benzothiazol-2-ylcarbonyl)pentyl]carbamate	-	Homo sapiens
0.012	-	benzyl [(1S)-2-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-ylmethyl)-2-oxoethyl]carbamate	-	Homo sapiens
0.025	-	benzyl [(1S,3E)-5-amino-1-(1,3-benzothiazol-2-ylcarbonyl)pent-3-en-1-yl]carbamate	-	Homo sapiens
0.045	-	benzyl [(1S)-2-(1,3-benzothiazol-2-yl)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)ethyl]carbamate	-	Homo sapiens

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Release 2023.1 (January 2023)