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BDBM50088520 CHEMBL3526575

SMILES: COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O

InChI Key: InChIKey=AOZLMMDVJOGGEQ-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50088520   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
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)

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)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair