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PubMed code 28340987

Compile data set for download or QSAR
Found 10 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))
BDBM50140241
PNG
(Allopurinol | Aloral | Aluline 100 | Aluline 300 |...)
Show SMILES O=c1[nH]cnc2[nH]ncc12
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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Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50424969
PNG
(CHEMBL2316146 | US9409845, Table 1, Compound 7: (2...)
Show SMILES COc1cc(OC)cc(\C=C2/CCC\C(=C/c3ccc(Br)cc3)C2=O)c1
Show InChI InChI=1S/C22H21BrO3/c1-25-20-12-16(13-21(14-20)26-2)11-18-5-3-4-17(22(18)24)10-15-6-8-19(23)9-7-15/h6-14H,3-5H2,1-2H3/b17-10+,18-11+
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Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50424957
PNG
(CHEMBL2316158 | US9409845, Table 1, Compound 19: (...)
Show SMILES COc1cc(OC)cc(\C=C2/CCC\C(=C/c3ccc(cc3)S(C)(=O)=O)C2=O)c1
Show InChI InChI=1S/C23H24O5S/c1-27-20-13-17(14-21(15-20)28-2)12-19-6-4-5-18(23(19)24)11-16-7-9-22(10-8-16)29(3,25)26/h7-15H,4-6H2,1-3H3/b18-11+,19-12+
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n/an/a 11n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50204606
PNG
(CHEMBL3933132)
Show SMILES COc1cc(OC)cc(\C=C2/CC\C(=C/c3ccc(cc3)S(C)(=O)=O)C2=O)c1
Show InChI InChI=1S/C22H22O5S/c1-26-19-12-16(13-20(14-19)27-2)11-18-7-6-17(22(18)23)10-15-4-8-21(9-5-15)28(3,24)25/h4-5,8-14H,6-7H2,1-3H3/b17-10+,18-11+
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PubMed
n/an/a 18n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50424970
PNG
(CHEMBL2316145 | US9409845, Table 1, Compound 6: (2...)
Show SMILES COc1cc(OC)cc(\C=C2/CCC\C(=C/c3cccc(Br)c3)C2=O)c1
Show InChI InChI=1S/C22H21BrO3/c1-25-20-12-16(13-21(14-20)26-2)10-18-7-4-6-17(22(18)24)9-15-5-3-8-19(23)11-15/h3,5,8-14H,4,6-7H2,1-2H3/b17-9+,18-10+
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Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50424973
PNG
(CHEMBL2316142 | US9409845, Table 1, Compound 3: (2...)
Show SMILES COc1cc(OC)cc(\C=C2/CCC\C(=C/c3ccccc3Cl)C2=O)c1
Show InChI InChI=1S/C22H21ClO3/c1-25-19-11-15(12-20(14-19)26-2)10-17-7-5-8-18(22(17)24)13-16-6-3-4-9-21(16)23/h3-4,6,9-14H,5,7-8H2,1-2H3/b17-10+,18-13+
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Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50204607
PNG
(CHEMBL3960045)
Show SMILES COc1cc(OC)cc(\C=C2/CC\C(=C/c3cccc(Cl)c3)C2=O)c1
Show InChI InChI=1S/C21H19ClO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+
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PubMed
n/an/a 29n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50204608
PNG
(CHEMBL3971115)
Show SMILES COc1cc(OC)cc(\C=C2/CC\C(=C/c3cccc(Br)c3)C2=O)c1
Show InChI InChI=1S/C21H19BrO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+
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PubMed
n/an/a 35n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50204605
PNG
(CHEMBL3941517)
Show SMILES COc1cc(OC)cc(\C=C2/CC\C(=C/c3ccccc3Cl)C2=O)c1
Show InChI InChI=1S/C21H19ClO3/c1-24-18-10-14(11-19(13-18)25-2)9-16-7-8-17(21(16)23)12-15-5-3-4-6-20(15)22/h3-6,9-13H,7-8H2,1-2H3/b16-9+,17-12+
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Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50424974
PNG
(CHEMBL2316141 | US9409845, Table 1, Compound 2: (2...)
Show SMILES COc1cc(OC)cc(\C=C2/CCC\C(=C/c3cccc(Cl)c3)C2=O)c1
Show InChI InChI=1S/C22H21ClO3/c1-25-20-12-16(13-21(14-20)26-2)10-18-7-4-6-17(22(18)24)9-15-5-3-8-19(23)11-15/h3,5,8-14H,4,6-7H2,1-2H3/b17-9+,18-10+
PDB
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KEGG

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Article
PubMed
n/an/a 49n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%