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BDBM50322530 (2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol::CHEMBL1173274

SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1

InChI Key: InChIKey=NGHJSSNVKXEBAB-GXFFZTMASA-N

Data: 7 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 7 hits for monomerid = 50322530   
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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 92n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at...


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled...


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at...


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50322530
PNG
((2S,3S)-2-Phenyl-3,5,5-trimethylmorpholin-2-ol | C...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-10-13(15,11-7-5-4-6-8-11)16-9-12(2,3)14-10/h4-8,10,14-15H,9H2,1-3H3/t10-,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 89n/an/an/an/an/an/a



Barrow Neurological Institute

Curated by ChEMBL


Assay Description
Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx a...


J Med Chem 53: 4731-48 (2010)


Article DOI: 10.1021/jm1003232
BindingDB Entry DOI: 10.7270/Q2CF9Q9N
More data for this
Ligand-Target Pair