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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50145347'   
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))
BDBM50145347
PNG
(1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridi...)
Show SMILES NC(=O)c1ccc2C(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show InChI InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human 5HT transpoter expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50145347
PNG
(1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridi...)
Show SMILES NC(=O)c1ccc2C(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show InChI InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.110n/an/an/an/an/an/an/an/a



Eli Lilly and Co. Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes


Bioorg Med Chem Lett 14: 2469-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.003
BindingDB Entry DOI: 10.7270/Q2057GG2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50145347
PNG
(1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridi...)
Show SMILES NC(=O)c1ccc2C(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show InChI InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair