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
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Sodium-dependent serotonin transporter (Rattus norvegicus (rat)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay Description Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting | J Med Chem 53: 6112-21 (2010) Article DOI: 10.1021/jm1005034 BindingDB Entry DOI: 10.7270/Q22J6C2G | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Displacement of [3H](R,S)-citalopram HBr from human SERT | J Med Chem 53: 5549-57 (2010) Article DOI: 10.1021/jm100269c BindingDB Entry DOI: 10.7270/Q2KK9CRK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay | Bioorg Med Chem Lett 19: 5552-5 (2009) Article DOI: 10.1016/j.bmcl.2009.08.050 BindingDB Entry DOI: 10.7270/Q2Z89DCC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Displacement of [3H]citalopram form human SRET by liquid scintillation counting | Bioorg Med Chem Lett 20: 2983-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.105 BindingDB Entry DOI: 10.7270/Q2VH5P0Q | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Curated by ChEMBL | Assay Description Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method | Bioorg Med Chem Lett 28: 3431-3435 (2018) Article DOI: 10.1016/j.bmcl.2018.09.029 BindingDB Entry DOI: 10.7270/Q20V8GHS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse Curated by ChEMBL | Assay 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 assay | J Med Chem 58: 5609-19 (2015) Article DOI: 10.1021/acs.jmedchem.5b00682 BindingDB Entry DOI: 10.7270/Q2TH8PFC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay 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... | ACS Med Chem Lett 5: 696-9 (2014) Article DOI: 10.1021/ml5000806 BindingDB Entry DOI: 10.7270/Q2XW4MCV | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent dopamine transporter (Rattus norvegicus (rat)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 8.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay Description Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting | J Med Chem 53: 6112-21 (2010) Article DOI: 10.1021/jm1005034 BindingDB Entry DOI: 10.7270/Q22J6C2G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Transporter (Rattus norvegicus (rat)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 1.05E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay Description Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting | J Med Chem 53: 6112-21 (2010) Article DOI: 10.1021/jm1005034 BindingDB Entry DOI: 10.7270/Q22J6C2G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Multidrug resistance-associated protein 4 (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay 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... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay 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 ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay 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... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a |
3D-2drug, LLC Curated by ChEMBL | Assay Description Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft... | Bioorg Med Chem Lett 27: 470-478 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q6K | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
3D-2drug, LLC Curated by ChEMBL | Assay 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... | Bioorg Med Chem Lett 27: 470-478 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q6K | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | n/a | n/a | 5.10E+3 | n/a | n/a | n/a | n/a |
3D-2drug, LLC Curated by ChEMBL | Assay Description Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me... | Bioorg Med Chem Lett 27: 470-478 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q6K | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
3D-2drug, LLC Curated by ChEMBL | Assay 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... | Bioorg Med Chem Lett 27: 470-478 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q6K | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay Description Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociat... | J Med Chem 56: 9709-24 (2013) Article DOI: 10.1021/jm4014136 BindingDB Entry DOI: 10.7270/Q2N58Q90 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50302225 ((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | n/a | n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL | Assay Description Binding affinity to human SERT expressed in African green monkey COS7 cells after 2 hrs by scintillation counting analysis | ACS Med Chem Lett 5: 696-9 (2014) Article DOI: 10.1021/ml5000806 BindingDB Entry DOI: 10.7270/Q2XW4MCV | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |