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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50191629'   
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))
BDBM50191629
PNG
((3R)-8-fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)propyl...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@@H](Cc12)NCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C21H21F2N3O2/c22-13-3-6-19-16(8-13)12(10-26-19)2-1-7-25-14-9-17-15(21(24)27)4-5-18(23)20(17)28-11-14/h3-6,8,10,14,25-26H,1-2,7,9,11H2,(H2,24,27)/t14-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
20.4n/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))
BDBM50191629
PNG
((3R)-8-fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)propyl...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@@H](Cc12)NCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C21H21F2N3O2/c22-13-3-6-19-16(8-13)12(10-26-19)2-1-7-25-14-9-17-15(21(24)27)4-5-18(23)20(17)28-11-14/h3-6,8,10,14,25-26H,1-2,7,9,11H2,(H2,24,27)/t14-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 197n/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