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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50400902'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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Article
PubMed
1.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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PubMed
1.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128275
BindingDB Entry DOI: 10.7270/Q2VQ36SJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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MCE
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Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method


Bioorg Med Chem Lett 27: 5420-5423 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.007
BindingDB Entry DOI: 10.7270/Q2GX4F4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



China State Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126703
BindingDB Entry DOI: 10.7270/Q2DR2ZZT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PDB

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CHEMBL
MCE
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method


Eur J Med Chem 144: 701-715 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.063
BindingDB Entry DOI: 10.7270/Q26D5WP7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PDB

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UniProtKB/SwissProt

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CHEMBL
MCE
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126769
BindingDB Entry DOI: 10.7270/Q2TT4VDK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PDB

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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.30n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.40n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair