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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50191619'   
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


(Rattus norvegicus (rat))
BDBM50191619
PNG
((3R)-(-)-8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)pr...)
Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
Show InChI InChI=1S/C24H27F2N3O2/c1-2-9-29(10-3-4-15-13-28-22-8-5-16(25)11-19(15)22)17-12-20-18(24(27)30)6-7-21(26)23(20)31-14-17/h5-8,11,13,17,28H,2-4,9-10,12,14H2,1H3,(H2,27,30)/t17-/m1/s1
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PC sid
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Article
PubMed
8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane


J Med Chem 51: 6980-7004 (2008)


Article DOI: 10.1021/jm8007097
BindingDB Entry DOI: 10.7270/Q2TT4RWM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50191619
PNG
((3R)-(-)-8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)pr...)
Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
Show InChI InChI=1S/C24H27F2N3O2/c1-2-9-29(10-3-4-15-13-28-22-8-5-16(25)11-19(15)22)17-12-20-18(24(27)30)6-7-21(26)23(20)31-14-17/h5-8,11,13,17,28H,2-4,9-10,12,14H2,1H3,(H2,27,30)/t17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50191619
PNG
((3R)-(-)-8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)pr...)
Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
Show InChI InChI=1S/C24H27F2N3O2/c1-2-9-29(10-3-4-15-13-28-22-8-5-16(25)11-19(15)22)17-12-20-18(24(27)30)6-7-21(26)23(20)31-14-17/h5-8,11,13,17,28H,2-4,9-10,12,14H2,1H3,(H2,27,30)/t17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 181n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells


J Med Chem 51: 6980-7004 (2008)


Article DOI: 10.1021/jm8007097
BindingDB Entry DOI: 10.7270/Q2TT4RWM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50191619
PNG
((3R)-(-)-8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)pr...)
Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
Show InChI InChI=1S/C24H27F2N3O2/c1-2-9-29(10-3-4-15-13-28-22-8-5-16(25)11-19(15)22)17-12-20-18(24(27)30)6-7-21(26)23(20)31-14-17/h5-8,11,13,17,28H,2-4,9-10,12,14H2,1H3,(H2,27,30)/t17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 181n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
More data for this
Ligand-Target Pair