BDBM50302225 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile::(S)-citalopram::CHEMBL1508::CITALOPRAM::ESCITALOPRAM OXALATE::S(+)-citalopram::escitalopram

SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1

InChI Key InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N

Data  9 KI  7 IC50  1 Kd  2 EC50

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 50302225   

TargetSodium-dependent serotonin transporter(Rattus norvegicus (rat))
National Institute On Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  0.890nMAssay Description:Displacement of [3H]citalopram from SERT in rat brain stem by scintillation countingMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  1nMAssay Description:Displacement of [3H](R,S)-citalopram HBr from human SERTMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  1nMAssay Description:Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  1nMAssay Description:Displacement of [3H]citalopram form human SRET by liquid scintillation countingMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  1.80nMAssay Description:Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting methodMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  2.20nMAssay Description:Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assayMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  7.40nMAssay Description:Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad...More data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Rattus norvegicus (rat))
National Institute On Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  8.15E+3nMAssay Description:Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation countingMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTransporter(Rattus norvegicus (rat))
National Institute On Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKi:  1.05E+4nMAssay Description:Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation countingMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataEC50:  5.80E+3nMAssay Description:Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50:  2.10nMAssay Description:Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataEC50:  5.10E+3nMAssay Description:Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50:  10nMAssay Description:Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataIC50:  4.60E+3nMAssay Description:Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociat...More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50302225((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Affinity DataKd:  2.60nMAssay Description:Binding affinity to human SERT expressed in African green monkey COS7 cells after 2 hrs by scintillation counting analysisMore data for this Ligand-Target Pair