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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Kynurenine 3-monooxygenase' and Ligand = 'BDBM50061916'   
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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4.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against Kynurenine 3-hydroxylase


J Med Chem 40: 4378-85 (1998)


Article DOI: 10.1021/jm970467t
BindingDB Entry DOI: 10.7270/Q24B30DT
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 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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
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 37n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat kidney Kynurenine 3-hydroxylase.


J Med Chem 40: 4378-85 (1998)


Article DOI: 10.1021/jm970467t
BindingDB Entry DOI: 10.7270/Q24B30DT
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 37n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1705-1708 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.080
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 37n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human KMO


J Med Chem 58: 8762-82 (2015)


BindingDB Entry DOI: 10.7270/Q2C82C3F
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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
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
BindingDB Entry DOI: 10.7270/Q2WW7KDQ
More data for this
Ligand-Target Pair