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BDBM50322527 (2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol::CHEMBL1173277

SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1

InChI Key: InChIKey=RLZACOPBIXSOEX-SMDDNHRTSA-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 = 50322527   
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))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 113n/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
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Homo sapiens (Human))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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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 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))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a 26n/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))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 33n/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-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 86n/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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50322527
PNG
((2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol ...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/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