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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Monoamine transporters; serotonin & dopamine' and Ligand = 'BDBM50161093'   
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
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair