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BDBM50245863 (1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)phenoxy)-2,3-dihydro-1H-inden-2-ol::CHEMBL462384

InChI string: InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1

SMILES: CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC

InChI Key: InChIKey=BZEJZLOEKMOQPW-ZWKOTPCHSA-N

Data: 4 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 4 hits for monomerid = 50245863   
Target
(Institution)
LigandTarget
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
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50245863
PNG
((1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)p...)
Show SMILES CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
Show InChI InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT transfected in HEK cells


Bioorg Med Chem Lett 18: 6151-5 (2008)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50245863
PNG
((1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)p...)
Show SMILES CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
Show InChI InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET transfected in HEK cells


Bioorg Med Chem Lett 18: 6151-5 (2008)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50245863
PNG
((1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)p...)
Show SMILES CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
Show InChI InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 18: 6151-5 (2008)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50245863
PNG
((1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)p...)
Show SMILES CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
Show InChI InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake at human DAT transfected in HEK cells


Bioorg Med Chem Lett 18: 6151-5 (2008)

More data for this
Ligand-Target Pair