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BDBM50110577 2-(2-((dimethylamino)methyl)phenylthio)-5-iodoaniline::2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-iodo-phenylamine::CHEMBL23034::CHEMBL2314218

SMILES: CN(C)Cc1ccccc1Sc1ccc(I)cc1N

InChI Key: InChIKey=KPKLDBBNSFWOFA-UHFFFAOYSA-N

Data: 18 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50110577   
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))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/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


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/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))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/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))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-citalopram binding to human serotonin transporter expressed in human HEK-293 cells


J Med Chem 48: 4254-65 (2005)


Article DOI: 10.1021/jm050079o
BindingDB Entry DOI: 10.7270/Q20R9NZ1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/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)


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


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.400n/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)


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


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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1.07n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-paroxetine from human serotonin transporter expressed in HEK-293 cells


J Med Chem 48: 2559-70 (2005)


Article DOI: 10.1021/jm0400808
BindingDB Entry DOI: 10.7270/Q2K9371G
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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683n/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)


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


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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699n/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 Dopamine transporter binding assay by using [125I]-IPT as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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699n/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))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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699n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-nisoxetine binding to norepinephrine transporter expressed in human kidney cells


J Med Chem 48: 4254-65 (2005)


Article DOI: 10.1021/jm050079o
BindingDB Entry DOI: 10.7270/Q20R9NZ1
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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840n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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840n/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 Norepinephrin transpoter binding assay by using [125I]-IPT as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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840n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-WIN- 35,428 binding to human dopamine transporter expressed in canine kidney cells


J Med Chem 48: 4254-65 (2005)


Article DOI: 10.1021/jm050079o
BindingDB Entry DOI: 10.7270/Q20R9NZ1
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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>1.00E+3n/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)


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


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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1.35E+3n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-nisoxetine from human norepinephrine transporter expressed in HEK-293 cells


J Med Chem 48: 2559-70 (2005)


Article DOI: 10.1021/jm0400808
BindingDB Entry DOI: 10.7270/Q2K9371G
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-GBR-12,935 from human dopamine transporter expressed in HEK-293 cells


J Med Chem 48: 2559-70 (2005)


Article DOI: 10.1021/jm0400808
BindingDB Entry DOI: 10.7270/Q2K9371G
More data for this
Ligand-Target Pair