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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 273.2
BDBM50108877
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Wt: 255.3
BDBM50366567
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Wt: 290.2
BDBM50071809
Wt: 288.3
BDBM50071810
Wt: 272.2
BDBM50071811
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Wt: 300.3
BDBM50071812
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Wt: 182.1
BDBM50071808
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Wt: 362.4
BDBM50071813
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 53 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
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 19: 58-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.022
BindingDB Entry DOI: 10.7270/Q2N58N95
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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5n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region


Bioorg Med Chem Lett 13: 3565-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00786-8
BindingDB Entry DOI: 10.7270/Q26110WV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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43n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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77n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian


Bioorg Med Chem Lett 13: 3565-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00786-8
BindingDB Entry DOI: 10.7270/Q26110WV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]- DA reuptake into rat striatal synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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1.45E+3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum


Bioorg Med Chem Lett 13: 3565-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00786-8
BindingDB Entry DOI: 10.7270/Q26110WV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 19: 58-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.022
BindingDB Entry DOI: 10.7270/Q2N58N95
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
PDB
MMDB

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n/an/a 2.20n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 2.20n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of rat COMT


Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in MDCK cells


Bioorg Med Chem Lett 18: 4929-31 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.060
BindingDB Entry DOI: 10.7270/Q2S183C9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells


Bioorg Med Chem Lett 19: 2464-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.054
BindingDB Entry DOI: 10.7270/Q2T43V1C
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells


Bioorg Med Chem Lett 20: 1555-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.056
BindingDB Entry DOI: 10.7270/Q2FN175Q
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells


Bioorg Med Chem Lett 18: 6067-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.026
BindingDB Entry DOI: 10.7270/Q2JD4XQT
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET in human HEK293 cells


Bioorg Med Chem Lett 18: 4224-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.057
BindingDB Entry DOI: 10.7270/Q2T154J4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells


Bioorg Med Chem Lett 18: 4491-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.049
BindingDB Entry DOI: 10.7270/Q2S75H8V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter


J Med Chem 51: 7265-72 (2009)


Article DOI: 10.1021/jm8009537
BindingDB Entry DOI: 10.7270/Q2H41SCG
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 18: 3328-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.025
BindingDB Entry DOI: 10.7270/Q21V5FTK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 18: 1346-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.011
BindingDB Entry DOI: 10.7270/Q2S183BV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in JAR cells


Bioorg Med Chem Lett 18: 4929-31 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.060
BindingDB Entry DOI: 10.7270/Q2S183C9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in JAR cels


Bioorg Med Chem Lett 18: 6067-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.026
BindingDB Entry DOI: 10.7270/Q2JD4XQT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in human JAR cells


Bioorg Med Chem Lett 19: 2464-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.054
BindingDB Entry DOI: 10.7270/Q2T43V1C
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 127n/an/an/an/an/an/a



Caprotec Bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ...


J Med Chem 59: 4664-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01970
BindingDB Entry DOI: 10.7270/Q2WD42HW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 18: 4491-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.049
BindingDB Entry DOI: 10.7270/Q2S75H8V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT in human HEK293 cells


Bioorg Med Chem Lett 18: 4224-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.057
BindingDB Entry DOI: 10.7270/Q2T154J4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SERT


Bioorg Med Chem Lett 18: 3328-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.025
BindingDB Entry DOI: 10.7270/Q21V5FTK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SERT


Bioorg Med Chem Lett 18: 1346-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.011
BindingDB Entry DOI: 10.7270/Q2S183BV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter


J Med Chem 51: 7265-72 (2009)


Article DOI: 10.1021/jm8009537
BindingDB Entry DOI: 10.7270/Q2H41SCG
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 930n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP32D6


Bioorg Med Chem Lett 18: 4491-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.049
BindingDB Entry DOI: 10.7270/Q2S75H8V
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 19: 58-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.022
BindingDB Entry DOI: 10.7270/Q2N58N95
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by patch-clamp method


J Med Chem 51: 7265-72 (2009)


Article DOI: 10.1021/jm8009537
BindingDB Entry DOI: 10.7270/Q2H41SCG
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake at human DAT in human HEK293 cells


Bioorg Med Chem Lett 18: 4224-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.057
BindingDB Entry DOI: 10.7270/Q2T154J4
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake at human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 18: 4491-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.049
BindingDB Entry DOI: 10.7270/Q2S75H8V
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter


J Med Chem 51: 7265-72 (2009)


Article DOI: 10.1021/jm8009537
BindingDB Entry DOI: 10.7270/Q2H41SCG
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


Bioorg Med Chem Lett 18: 3328-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.025
BindingDB Entry DOI: 10.7270/Q21V5FTK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


Bioorg Med Chem Lett 18: 1346-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.011
BindingDB Entry DOI: 10.7270/Q2S183BV
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071809
PNG
(CHEMBL1333704)
Show SMILES Cc1cc(ccc1[N+]([O-])=O)C(=O)Nc1cnc(O)nc1O
Show InChI InChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)10(17)14-8-5-13-12(19)15-11(8)18/h2-5H,1H3,(H,14,17)(H2,13,15,18,19)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071812
PNG
(CHEMBL3410747)
Show SMILES COc1ccc(cc1)C(=O)COC(=O)c1cc(C)ccc1O
Show InChI InChI=1S/C17H16O5/c1-11-3-8-15(18)14(9-11)17(20)22-10-16(19)12-4-6-13(21-2)7-5-12/h3-9,18H,10H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071813
PNG
(CHEMBL2179992)
Show SMILES Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C16H14N2O4S2/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9/h3-5,19-20H,6H2,1-2H3,(H,17,18,22)
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n/an/a 4.30E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 4.72E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071810
PNG
(CHEMBL3410732)
Show SMILES CC(C)(c1ccc(O)c(CO)c1)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C17H20O4/c1-17(2,13-3-5-15(20)11(7-13)9-18)14-4-6-16(21)12(8-14)10-19/h3-8,18-21H,9-10H2,1-2H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071811
PNG
(CHEMBL3410641)
Show SMILES Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1
Show InChI InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3
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n/an/a 1.12E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 1.20E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Krueppel-like factor 10


(Homo sapiens)
BDBM50071808
PNG
(CHEMBL490514)
Show SMILES COc1cc(O)c(C(C)=O)c(O)c1
Show InChI InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3
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n/an/a 2.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 9.27E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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