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BDBM50490612 CHEMBL2337603

SMILES: [H][C@]1(CCNC1)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1

InChI Key: InChIKey=MCHVXQNUHBOZIA-CXAGYDPISA-N

Data: 1 KI  2 IC50

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 = 50490612   
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 dopamine transporter


(Homo sapiens (Human))
BDBM50490612
PNG
(CHEMBL2337603)
Show SMILES [H][C@]1(CCNC1)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(16(14)19)21-17(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,17,20H,9-11H2/t13-,17-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.20n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane


Bioorg Med Chem Lett 23: 1456-61 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.061
BindingDB Entry DOI: 10.7270/Q2XD14M7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50490612
PNG
(CHEMBL2337603)
Show SMILES [H][C@]1(CCNC1)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(16(14)19)21-17(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,17,20H,9-11H2/t13-,17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.794n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake


Bioorg Med Chem Lett 23: 1456-61 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.061
BindingDB Entry DOI: 10.7270/Q2XD14M7
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50490612
PNG
(CHEMBL2337603)
Show SMILES [H][C@]1(CCNC1)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(16(14)19)21-17(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,17,20H,9-11H2/t13-,17-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.794n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake


Bioorg Med Chem Lett 23: 1456-61 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.061
BindingDB Entry DOI: 10.7270/Q2XD14M7
More data for this
Ligand-Target Pair