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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 241.3
BDBM50278564
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 12 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
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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200n/a 250n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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620n/a 1.00E+3n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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720n/a 1.40E+3n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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Patents

980n/a 1.00E+3n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4e)


(Homo sapiens (Human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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1.60E+3n/a 4.70E+3n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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2.60E+3n/a 7.20E+3n/an/an/an/an/an/a



IXALTIS

US Patent


Assay Description
The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to ...


US Patent US9511061 (2016)


BindingDB Entry DOI: 10.7270/Q2S181FC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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Article
PubMed
n/an/a 5.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting


Bioorg Med Chem Lett 19: 5893-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.066
BindingDB Entry DOI: 10.7270/Q28915Z6
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
PDB

KEGG

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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2329-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.054
BindingDB Entry DOI: 10.7270/Q2251J39
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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PC cid
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Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2329-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.054
BindingDB Entry DOI: 10.7270/Q2251J39
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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PC sid
UniChem

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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting


Bioorg Med Chem Lett 19: 5893-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.066
BindingDB Entry DOI: 10.7270/Q28915Z6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 2329-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.054
BindingDB Entry DOI: 10.7270/Q2251J39
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50278564
PNG
(CHEMBL471036 | Litoxetine | US9511061, Compound A)
Show SMILES C(OC1CCNCC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
NCI pathway
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 6.70E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting


Bioorg Med Chem Lett 19: 5893-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.066
BindingDB Entry DOI: 10.7270/Q28915Z6
More data for this
Ligand-Target Pair