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SMILES: NS(=O)(=O)c1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1

InChI Key: InChIKey=JEUQNCNSWGGZRH-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50414598   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414598
PNG
(CHEMBL552341)
Show SMILES NS(=O)(=O)c1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C20H24N4O2S/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26)
PDB

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PC cid
PC sid
UniChem
Article
PubMed
6.31n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50414598
PNG
(CHEMBL552341)
Show SMILES NS(=O)(=O)c1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C20H24N4O2S/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26)
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UniProtKB/SwissProt

DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
79.4n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50414598
PNG
(CHEMBL552341)
Show SMILES NS(=O)(=O)c1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C20H24N4O2S/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26)
NCI pathway
Reactome pathway
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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
25.1n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair