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PubMed code 22942319

Compile data set for download or QSAR
Found 16 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
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 22n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 90n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 170n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50088520
PNG
(CHEMBL3526575)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
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n/an/a 4.00E+3n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of KMO (unknown origin)


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50088520
PNG
(CHEMBL3526575)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
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n/an/a 7.10E+3n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 8.00E+3n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50088519
PNG
(CHEMBL3526743)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50088518
PNG
(CHEMBL3526576)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)
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n/an/a 1.10E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50088520
PNG
(CHEMBL3526575)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 1.20E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50088519
PNG
(CHEMBL3526743)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)
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n/an/a 1.70E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50088520
PNG
(CHEMBL3526575)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
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n/an/a 2.00E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50088518
PNG
(CHEMBL3526576)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)
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n/an/a 2.20E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50088519
PNG
(CHEMBL3526743)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)
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n/an/a 2.70E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a>3.00E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis i...


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50088518
PNG
(CHEMBL3526576)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)
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n/an/a 3.90E+4n/an/an/an/an/an/a



CHDI Management/CHDI Foundation

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis


Drug Metab Dispos 40: 2297-306 (2012)


Article DOI: 10.1124/dmd.112.046532
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%