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3 similar compounds to monomer 50425189

Compile data set for download or QSAR
Wt: 399.2
BDBM50073436
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Wt: 385.2
BDBM50110782
Wt: 413.3
BDBM50110784

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50073436,50110782,50110784   
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))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
0.0900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against Serotonin transporter (SERT) from LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


Article DOI: 10.1021/jm020167y
BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from SERT in rat brain cortex membrane


Bioorg Med Chem 16: 9050-5 (2008)


Article DOI: 10.1016/j.bmc.2008.08.002
BindingDB Entry DOI: 10.7270/Q21G0M3J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50110782
PNG
(CHEMBL429065 | [5-Iodo-2-(2-methylaminomethyl-phen...)
Show SMILES CNCc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C15H16INOS/c1-17-9-11-4-2-3-5-14(11)19-15-7-6-13(16)8-12(15)10-18/h2-8,17-18H,9-10H2,1H3
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0.980n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-paroxetine binding to serotonin transporter (SERT) of rat cortical membrane


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50110784
PNG
(CHEMBL284002 | [2-(4-Iodo-2-methoxymethyl-phenylsu...)
Show SMILES COCc1cc(I)ccc1Sc1ccccc1CN(C)C
Show InChI InChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3
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2.5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-paroxetine binding to serotonin transporter (SERT) of rat cortical membrane


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50110782
PNG
(CHEMBL429065 | [5-Iodo-2-(2-methylaminomethyl-phen...)
Show SMILES CNCc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C15H16INOS/c1-17-9-11-4-2-3-5-14(11)19-15-7-6-13(16)8-12(15)10-18/h2-8,17-18H,9-10H2,1H3
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12.8n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine transporter (NET) of rat cortical homogenates


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50110784
PNG
(CHEMBL284002 | [2-(4-Iodo-2-methoxymethyl-phenylsu...)
Show SMILES COCc1cc(I)ccc1Sc1ccccc1CN(C)C
Show InChI InChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3
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172n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50110784
PNG
(CHEMBL284002 | [2-(4-Iodo-2-methoxymethyl-phenylsu...)
Show SMILES COCc1cc(I)ccc1Sc1ccccc1CN(C)C
Show InChI InChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3
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212n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine transporter (NET) of rat cortical homogenates


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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Article
PubMed
234n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
234n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against monoamine transporter NET (norepinephrine transporter) in LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50110782
PNG
(CHEMBL429065 | [5-Iodo-2-(2-methylaminomethyl-phen...)
Show SMILES CNCc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C15H16INOS/c1-17-9-11-4-2-3-5-14(11)19-15-7-6-13(16)8-12(15)10-18/h2-8,17-18H,9-10H2,1H3
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760n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes


J Med Chem 45: 1253-8 (2002)


Article DOI: 10.1021/jm010939a
BindingDB Entry DOI: 10.7270/Q2TH8M15
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for dopamine transporter expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against Dopamine transporter in LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair