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PubMed code 19226143

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine deaminase


(Bos taurus (bovine))
BDBM28388
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H15F3N6O2/c21-20(22,23)13-3-7-15(8-4-13)27-19(31)26-14-5-1-12(2-6-14)9-29-10-16-17(28-29)24-11-25-18(16)30/h1-8,10-11H,9H2,(H2,26,27,31)(H,24,25,28,30)
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PubMed
160 -39.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28383
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30)
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PubMed
510 -36.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28382
PNG
(4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27)
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960 -34.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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Article
PubMed
1.14E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28387
PNG
(1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C19H15FN6O2/c20-13-3-7-15(8-4-13)24-19(28)23-14-5-1-12(2-6-14)9-26-10-16-17(25-26)21-11-22-18(16)27/h1-8,10-11H,9H2,(H2,23,24,28)(H,21,22,25,27)
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1.15E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28389
PNG
(1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29)
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PubMed
2.01E+3 -33.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28385
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26)
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2.42E+3 -32.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28380
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c25-18(14-4-2-1-3-5-14)22-15-8-6-13(7-9-15)10-24-11-16-17(23-24)20-12-21-19(16)26/h1-9,11-12H,10H2,(H,22,25)(H,20,21,23,26)
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1.27E+4 -28.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28381
PNG
(4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyr...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27)
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PubMed
1.56E+4 -27.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28386
PNG
(1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27)
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PubMed
2.83E+4 -26.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28384
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Cc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O2/c26-18(10-14-4-2-1-3-5-14)23-16-8-6-15(7-9-16)11-25-12-17-19(24-25)21-13-22-20(17)27/h1-9,12-13H,10-11H2,(H,23,26)(H,21,22,24,27)
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4.79E+4 -25.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28392
PNG
(1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES O=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27)
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8.57E+4 -23.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28391
PNG
(1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyra...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33)
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1.08E+5 -23.0n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28390
PNG
(1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES O=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33)
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1.86E+5 -21.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28377
PNG
(2-nonyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | ...)
Show SMILES CCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C14H22N4O/c1-2-3-4-5-6-7-8-9-18-10-12-13(17-18)15-11-16-14(12)19/h10-11H,2-9H2,1H3,(H,15,16,17,19)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28378
PNG
(2-decyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | ...)
Show SMILES CCCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C15H24N4O/c1-2-3-4-5-6-7-8-9-10-19-11-13-14(18-19)16-12-17-15(13)20/h11-12H,2-10H2,1H3,(H,16,17,18,20)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28379
PNG
(2-undecyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one ...)
Show SMILES CCCCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C16H26N4O/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-15(19-20)17-13-18-16(14)21/h12-13H,2-11H2,1H3,(H,17,18,19,21)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%