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PubMed code 17692432

Compile data set for download or QSAR
Found 18 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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242778
PNG
(CHEMBL459843 | [4'-(4''-Aminopyrazolo[3,4-d]pyrimi...)
Show SMILES COC(=O)CNC(=O)c1ccc(cc1)-n1ncc2c(N)ncnc12
Show InChI InChI=1S/C15H14N6O3/c1-24-12(22)7-17-15(23)9-2-4-10(5-3-9)21-14-11(6-20-21)13(16)18-8-19-14/h2-6,8H,7H2,1H3,(H,17,23)(H2,16,18,19)
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n/an/a 80n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242777
PNG
(1-(4'-Trifluoromethylphenyl)-1H-pyrazolo[3,4-d]pyr...)
Show SMILES Nc1ncnc2n(ncc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)20-11-9(5-19-20)10(16)17-6-18-11/h1-6H,(H2,16,17,18)
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n/an/a 180n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242775
PNG
(4-(4'-Aminopyrazolo[3,4-d]pyrimidin-1-yl)-benzonit...)
Show SMILES Nc1ncnc2n(ncc12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C12H8N6/c13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-4,6-7H,(H2,14,15,16)
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n/an/a 400n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242776
PNG
(1-(4'-Nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-y...)
Show SMILES Nc1ncnc2n(ncc12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H8N6O2/c12-10-9-5-15-16(11(9)14-6-13-10)7-1-3-8(4-2-7)17(18)19/h1-6H,(H2,12,13,14)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242764
PNG
(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | ...)
Show SMILES Cc1ccc(cc1)-n1ncc2c(N)ncnc12
Show InChI InChI=1S/C12H11N5/c1-8-2-4-9(5-3-8)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3,(H2,13,14,15)
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n/an/a 1.74E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242780
PNG
(CHEMBL508899 | N-(4''-Carboxyphenyl)-N-(2',3',4',6...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](Nc2ncnc3n(ncc23)-c2ccc(cc2)C(O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1/C26H27N5O11/c1-12(32)38-10-19-20(39-13(2)33)21(40-14(3)34)22(41-15(4)35)25(42-19)30-23-18-9-29-31(24(18)28-11-27-23)17-7-5-16(6-8-17)26(36)37/h5-9,11,19-22,25H,10H2,1-4H3,(H,36,37)(H,27,28,30)/t19-,20-,21+,22-,25-/s2
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n/an/a 1.84E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242765
PNG
((4'-Methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-y...)
Show SMILES COc1ccc(cc1)-n1ncc2c(N)ncnc12
Show InChI InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3,(H2,13,14,15)
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n/an/a 1.96E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM35440
PNG
(ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...)
Show SMILES O=c1[nH]cnc2n[nH]cc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 2.44E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242693
PNG
(5-Amino-1-(4'-carboxyphenyl)-1H-pyrazole-4-carboni...)
Show SMILES Nc1c(cnn1-c1ccc(cc1)C(O)=O)C#N
Show InChI InChI=1S/C11H8N4O2/c12-5-8-6-14-15(10(8)13)9-3-1-7(2-4-9)11(16)17/h1-4,6H,13H2,(H,16,17)
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n/an/a 3.61E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242763
PNG
(CHEMBL513450 | [4'-(5-Amino-4-cyanopyrazol-1-yl)-b...)
Show SMILES COC(=O)CNC(=O)c1ccc(cc1)-n1ncc(C#N)c1N
Show InChI InChI=1S/C14H13N5O3/c1-22-12(20)8-17-14(21)9-2-4-11(5-3-9)19-13(16)10(6-15)7-18-19/h2-5,7H,8,16H2,1H3,(H,17,21)
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n/an/a 3.79E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242766
PNG
(CHEMBL500751 | N-(4'-Carboxyphenyl)-1H-4-aminopyra...)
Show SMILES Nc1ncnc2n(ncc12)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C12H9N5O2/c13-10-9-5-16-17(11(9)15-6-14-10)8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H2,13,14,15)
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n/an/a 8.10E+4n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242779
PNG
(CHEMBL518487 | N-(2'',3'',4'',6''-Tetra-O-acetyl-b...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](Nc2c(cnn2-c2ccc(cc2)C(O)=O)C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1/C25H26N4O11/c1-12(30)36-11-19-20(37-13(2)31)21(38-14(3)32)22(39-15(4)33)24(40-19)28-23-17(9-26)10-27-29(23)18-7-5-16(6-8-18)25(34)35/h5-8,10,19-22,24,28H,11H2,1-4H3,(H,34,35)/t19-,20-,21+,22-,24-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242762
PNG
(5-Amino-1-(4'-chlorophenyl)-1H-pyrazole-4-carbonit...)
Show SMILES Nc1c(cnn1-c1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242761
PNG
(5-Amino-1-(4'-trifluoromethylphenyl)-1H-pyrazole-4...)
Show SMILES Nc1c(cnn1-c1ccc(cc1)C(F)(F)F)C#N
Show InChI InChI=1S/C11H7F3N4/c12-11(13,14)8-1-3-9(4-2-8)18-10(16)7(5-15)6-17-18/h1-4,6H,16H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242760
PNG
(5-Amino-1-(4'-nitrophenyl)-1H-pyrazole-4-carbonitr...)
Show SMILES Nc1c(cnn1-c1ccc(cc1)[N+]([O-])=O)C#N
Show InChI InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242704
PNG
(5-Amino-1-(4'-cyanophenyl)-1H-pyrazole-4-carbonitr...)
Show SMILES Nc1c(cnn1-c1ccc(cc1)C#N)C#N
Show InChI InChI=1S/C11H7N5/c12-5-8-1-3-10(4-2-8)16-11(14)9(6-13)7-15-16/h1-4,7H,14H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242691
PNG
(5-Amino-1-p-tolyl-1H-pyrazole-4-carbonitrile | CHE...)
Show SMILES Cc1ccc(cc1)-n1ncc(C#N)c1N
Show InChI InChI=1S/C11H10N4/c1-8-2-4-10(5-3-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50242692
PNG
(5-Amino-1-(4'-methoxyphenyl)-1H-pyrazole-4-carboni...)
Show SMILES COc1ccc(cc1)-n1ncc(C#N)c1N
Show InChI InChI=1S/C11H10N4O/c1-16-10-4-2-9(3-5-10)15-11(13)8(6-12)7-14-15/h2-5,7H,13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


Eur J Med Chem 43: 771-80 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.002
BindingDB Entry DOI: 10.7270/Q2J102XV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%