Literature summary for 3.5.4.4 extracted from

La Motta, C.; Sartini, S.; Mugnaini, L.; Salerno, S.; Simorini, F.; Taliani, S.; Marini, A.M.; Da Settimo, F.; Lavecchia, A.; Novellino, E.; Antonioli, L.; Fornai, M.; Blandizzi, C.; Del Tacca, M.
Exploiting the pyrazolo[3,4-d]pyrimidin-4-one ring system as a useful template to obtain potent adenosine deaminase inhibitors (2009), J. Med. Chem., 52, 1681-1692.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
molecular modeling enzyme-inhibitor, docking simulations enzyme-inhibitor, drug design	Bos taurus

Inhibitors

Inhibitors	Comment	Organism	Structure
1-(4-benzylphenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	-	Bos taurus
1-(4-fluorophenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	-	Bos taurus
1-(4-methoxyphenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	-	Bos taurus
1-benzyl-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	-	Bos taurus
1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	-	Bos taurus
1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenoxyphenyl)urea	-	Bos taurus
1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea	-	Bos taurus
1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea	-	Bos taurus
4-fluoro-N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	-	Bos taurus
4-methoxy-N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	-	Bos taurus
erythro-9-(2-hydroxy-3-nonyl)adenine	-	Bos taurus
N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-2-phenylacetamide	-	Bos taurus
N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide	-	Bos taurus
N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	-	Bos taurus

Localization

Localization	Comment	Organism	GeneOntology No.	Textmining

Organism

Organism	UniProt	Comment	Textmining
Bos taurus	P56658	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
spleen	-	Bos taurus	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
adenosine + H2O	-	Bos taurus	inosine + NH3	-	ir

Synonyms

Synonyms	Comment	Organism
ADA	-	Bos taurus
adenosine deaminase	-	Bos taurus

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0000016	-	1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea	30°C, pH 7.10	Bos taurus
0.0000096	-	4-fluoro-N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	30°C, pH 7.4	Bos taurus
0.0000114	-	erythro-9-(2-hydroxy-3-nonyl)adenine	30°C, pH 7.15	Bos taurus
0.0000115	-	1-(4-fluorophenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	30°C, pH 7.9	Bos taurus
0.0000201	-	1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	30°C, pH 7.11	Bos taurus
0.0000242	-	1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea	30°C, pH 7.7	Bos taurus
0.000051	-	N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide	30°C, pH 7.5	Bos taurus
0.0001265	-	N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	30°C, pH 7.2	Bos taurus
0.0001556	-	4-methoxy-N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide	30°C, pH 7.3	Bos taurus
0.0002827	-	1-(4-methoxyphenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	30°C, pH 7.8	Bos taurus
0.000478	-	N-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-2-phenylacetamide	30°C, pH 7.6	Bos taurus
0.000857	-	1-benzyl-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	30°C, pH 7.14	Bos taurus
0.00108	-	1-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenoxyphenyl)urea	30°C, pH 7.13	Bos taurus
0.00186	-	1-(4-benzylphenyl)-3-[4-[(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea	30°C, pH 7.12	Bos taurus

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Release 2023.1 (January 2023)