Literature summary for 3.5.4.4 extracted from

Kosugi, T.; Nakanishi, I.; Kitaura, K.
Binding free energy calculations of adenosine deaminase inhibitor and the effect of methyl substitution in inhibitors (2009), J. Chem. Inf. Model., 49, 615-622.

Search for more literature for 3.5.4.4

Application

Application	Comment	Organism
drug development	adenosine deaminase inhibitors have potential as anti-inflammatory drugs or immunosuppressants	Mus musculus

Crystallization (Commentary)

Crystallization (Comment)	Organism
the binding free energies of a series of adenosine deaminase inhibitors are calculated, and the structure-activity relationship is investigated, the inhibitor recognition mechanism of adenosine deaminase and the effect of methyl substitution in inhibitors are discussed on the basis of the analysis of MD trajectories	Mus musculus

Inhibitors

Inhibitors	Comment	Organism	Structure
1-[(1R)-1-(hydroxymethyl)-3-(6-[[(1-methyl-1H-benzimidazol-2-yl)acetyl]amino]-1H-indol-1-yl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R)-1-(hydroxymethyl)-3-naphthalen-1-ylpropyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R)-1-(hydroxymethyl)-3-phenylpropyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R)-2-hydroxy-1-phenylethyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R)-3-[6-(acetylamino)-1H-indol-1-yl]-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R)-3-[6-(hexanoylamino)-1H-indol-1-yl]-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus

Organism

Organism	UniProt	Comment	Textmining
Mus musculus	P03958	-	-

Synonyms

Synonyms	Comment	Organism
ADA	-	Mus musculus
adenosine deaminase	-	Mus musculus

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000077	-	1-[(1R)-1-(hydroxymethyl)-3-(6-[[(1-methyl-1H-benzimidazol-2-yl)acetyl]amino]-1H-indol-1-yl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.00011	-	1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.00024	-	1-[(1R)-3-[6-(hexanoylamino)-1H-indol-1-yl]-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.0068	-	1-[(1R)-1-(hydroxymethyl)-3-naphthalen-1-ylpropyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.013	-	1-[(1R)-3-[6-(acetylamino)-1H-indol-1-yl]-1-(hydroxymethyl)propyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.059	-	1-[(1R)-1-(hydroxymethyl)-3-phenylpropyl]-1H-imidazole-4-carboxamide	-	Mus musculus
0.54	-	1-[(1R)-2-hydroxy-1-phenylethyl]-1H-imidazole-4-carboxamide	-	Mus musculus

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Release 2023.1 (January 2023)