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BDBM50319822 1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)piperazine::CHEMBL1085959

SMILES: COc1ccccc1CC(N1CCNCC1)c1ccccc1F

InChI Key: InChIKey=CLUGYQSXBJPTPD-UHFFFAOYSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50319822   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
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KEGG

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
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PC cid
PC sid
UniChem
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97n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
NCI pathway
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PC sid
UniChem
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.77E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.01E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair