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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 194.1
BDBM50040570
Wt: 212.1
BDBM50072246
Wt: 212.1
BDBM50072255
Purchase
Wt: 210.1
BDBM50083931
Wt: 200.1
BDBM50072085
Purchase
Wt: 206.2
BDBM50072087
Wt: 209.2
BDBM50072088
Purchase
Wt: 218.1
BDBM50072120
Purchase
Wt: 214.2
BDBM50072129
Wt: 201.1
BDBM50072086
Wt: 204.2
BDBM50206620
Wt: 214.2
BDBM50206623
Wt: 218.1
BDBM50206628
Wt: 207.2
BDBM50206614
Wt: 199.2
BDBM50195792
Displayed 1 to 15 (of 183 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 27 hits in this display   
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


(Homo sapiens)
BDBM50072120
PNG
(CHEMBL3407901)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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n/an/a 0.300n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50206628
PNG
(CHEMBL3921825)
Show SMILES OC(=O)c1nccc(n1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(6-8)9-4-5-13-10(14-9)11(15)16/h1-6H,(H,15,16)
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n/an/a 0.300n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072129
PNG
(CHEMBL3407911)
Show SMILES Cc1cccc(c1)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H10N2O2/c1-8-3-2-4-9(5-8)10-6-11(12(15)16)14-7-13-10/h2-7H,1H3,(H,15,16)
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n/an/a 17n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50206623
PNG
(CHEMBL3977350)
Show SMILES Cc1cccc(c1)-c1ccnc(n1)C(O)=O
Show InChI InChI=1S/C12H10N2O2/c1-8-3-2-4-9(7-8)10-5-6-13-11(14-10)12(15)16/h2-7H,1H3,(H,15,16)
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n/an/a 17n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072085
PNG
(CHEMBL3407867)
Show SMILES OC(=O)c1cc(ncn1)-c1ccccc1
Show InChI InChI=1S/C11H8N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
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n/an/a 38n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072085
PNG
(CHEMBL3407867)
Show SMILES OC(=O)c1cc(ncn1)-c1ccccc1
Show InChI InChI=1S/C11H8N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
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n/an/a 38n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50206620
PNG
(CHEMBL3967583)
Show SMILES OC(=O)c1cccc(c1)C1CCCCC1
Show InChI InChI=1S/C13H16O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,14,15)
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n/an/a 340n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072087
PNG
(CHEMBL3407869)
Show SMILES OC(=O)c1cc(ncn1)C1CCCCC1
Show InChI InChI=1S/C11H14N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,14,15)
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n/an/a 340n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50083931
PNG
(4-(3-Fluoro-phenyl)-2-hydroxy-4-oxo-but-2-enoic ac...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(F)c1
Show InChI InChI=1S/C10H7FO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 580n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver


J Med Chem 43: 123-7 (2000)


Article DOI: 10.1021/jm990396t
BindingDB Entry DOI: 10.7270/Q2RX9B9B
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072120
PNG
(CHEMBL3407901)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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n/an/a 690n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072086
PNG
(CHEMBL3407868)
Show SMILES OC(=O)c1cc(ncn1)-c1cccnc1
Show InChI InChI=1S/C10H7N3O2/c14-10(15)9-4-8(12-6-13-9)7-2-1-3-11-5-7/h1-6H,(H,14,15)
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n/an/a 990n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50195792
PNG
(CHEMBL3896367)
Show SMILES OC(=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
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n/an/a 990n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072255
PNG
((E)-4-(3,4-Difluoro-phenyl)-4-oxo-but-2-enoic acid...)
Show SMILES OC(=O)\C=C\C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C10H6F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Pharmacia& Upjohn

Curated by ChEMBL


Assay Description
Inhibition of rat brain KYN 3-OHase.


Bioorg Med Chem Lett 8: 2907-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00517-4
BindingDB Entry DOI: 10.7270/Q23X874K
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072246
PNG
(4-(3-Fluoro-phenyl)-2-hydroxy-4-oxo-butyric acid |...)
Show SMILES OC(CC(=O)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C10H9FO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Pharmacia& Upjohn

Curated by ChEMBL


Assay Description
Inhibition of rat brain KYN 3-OHase.


Bioorg Med Chem Lett 8: 2907-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00517-4
BindingDB Entry DOI: 10.7270/Q23X874K
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072129
PNG
(CHEMBL3407911)
Show SMILES Cc1cccc(c1)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H10N2O2/c1-8-3-2-4-9(5-8)10-6-11(12(15)16)14-7-13-10/h2-7H,1H3,(H,15,16)
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n/an/a 7.50E+3n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072246
PNG
(4-(3-Fluoro-phenyl)-2-hydroxy-4-oxo-butyric acid |...)
Show SMILES OC(CC(=O)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C10H9FO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
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n/an/a 9.10E+3n/an/an/an/an/an/a



Pharmacia& Upjohn

Curated by ChEMBL


Assay Description
Inhibition of rat brain KYN 3-OHase.


Bioorg Med Chem Lett 8: 2907-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00517-4
BindingDB Entry DOI: 10.7270/Q23X874K
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072087
PNG
(CHEMBL3407869)
Show SMILES OC(=O)c1cc(ncn1)C1CCCCC1
Show InChI InChI=1S/C11H14N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072085
PNG
(CHEMBL3407867)
Show SMILES OC(=O)c1cc(ncn1)-c1ccccc1
Show InChI InChI=1S/C11H8N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072086
PNG
(CHEMBL3407868)
Show SMILES OC(=O)c1cc(ncn1)-c1cccnc1
Show InChI InChI=1S/C10H7N3O2/c14-10(15)9-4-8(12-6-13-9)7-2-1-3-11-5-7/h1-6H,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072088
PNG
(CHEMBL3407870)
Show SMILES OC(=O)c1cc(ncn1)N1CCOCC1
Show InChI InChI=1S/C9H11N3O3/c13-9(14)7-5-8(11-6-10-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50206614
PNG
(CHEMBL3985161)
Show SMILES OC(=O)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C11H13NO3/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12/h1-3,8H,4-7H2,(H,13,14)
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n/an/a 1.67E+4n/an/an/an/an/an/a



Dr. Harisingh Gour University

Curated by ChEMBL


Assay Description
Inhibition of human KMO


Bioorg Med Chem Lett 26: 5712-5718 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.058
BindingDB Entry DOI: 10.7270/Q2JH3P5D
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072088
PNG
(CHEMBL3407870)
Show SMILES OC(=O)c1cc(ncn1)N1CCOCC1
Show InChI InChI=1S/C9H11N3O3/c13-9(14)7-5-8(11-6-10-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)
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n/an/a 1.67E+4n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072255
PNG
((E)-4-(3,4-Difluoro-phenyl)-4-oxo-but-2-enoic acid...)
Show SMILES OC(=O)\C=C\C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C10H6F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
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n/an/a 2.11E+4n/an/an/an/an/an/a



Pharmacia& Upjohn

Curated by ChEMBL


Assay Description
Inhibition of rat liver KYN 3-OHase.


Bioorg Med Chem Lett 8: 2907-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00517-4
BindingDB Entry DOI: 10.7270/Q23X874K
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)
BDBM50195792
PNG
(CHEMBL3896367)
Show SMILES OC(=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
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n/an/a 2.40E+5n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of native signal containing Klebsiella pneumoniae OXA-48 using nitrocefin substrate pre-incubated for 5 mins before substrate addition


J Med Chem 59: 5542-54 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00660
BindingDB Entry DOI: 10.7270/Q2NP26CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kynureninase


(Rattus norvegicus)
BDBM50040570
PNG
(CHEMBL160527 | NICOTINOYLALANINENAL | nicotinoylal...)
Show SMILES [NH3+]C(CC(=O)c1cccnc1)C([O-])=O
Show InChI InChI=1S/C9H10N2O3/c10-7(9(13)14)4-8(12)6-2-1-3-11-5-6/h1-3,5,7H,4,10H2,(H,13,14)
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n/an/a 8.00E+5n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Ability to inhibit kynureninase was determined in a competitive inhibition assay.


J Med Chem 37: 647-55 (1994)


Article DOI: 10.1021/jm00031a015
BindingDB Entry DOI: 10.7270/Q2VD703H
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50040570
PNG
(CHEMBL160527 | NICOTINOYLALANINENAL | nicotinoylal...)
Show SMILES [NH3+]C(CC(=O)c1cccnc1)C([O-])=O
Show InChI InChI=1S/C9H10N2O3/c10-7(9(13)14)4-8(12)6-2-1-3-11-5-6/h1-3,5,7H,4,10H2,(H,13,14)
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n/an/a 9.00E+5n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Ability to inhibit kynurenine-3-hydroxylase was determined in a competitive inhibition assay.


J Med Chem 37: 647-55 (1994)


Article DOI: 10.1021/jm00031a015
BindingDB Entry DOI: 10.7270/Q2VD703H
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)
BDBM50195792
PNG
(CHEMBL3896367)
Show SMILES OC(=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
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n/an/an/a 2.80E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to native signal deficient and TEV cleavage site containing His-tagged Klebsiella pneumoniae OXA-48 expressed in Escherichia coli as...


J Med Chem 59: 5542-54 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00660
BindingDB Entry DOI: 10.7270/Q2NP26CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)