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BDBM50322532 (2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol::CHEMBL1172928

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

InChI Key: InChIKey=RCOBKSKAZMVBHT-TVQRCGJNSA-N

Data: 13 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 13 hits for monomerid = 50322532   
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))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
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PubMed
n/an/a 99n/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)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
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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)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(HUMAN)
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
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n/an/a 65n/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)

More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
KEGG

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n/an/a 76n/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)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
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n/an/a 31n/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)

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


(Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
NCI pathway
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n/an/a>1n/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)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(HUMAN-Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
PDB

UniProtKB/SwissProt

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n/an/a 3.00E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux


J Med Chem 54: 1441-8 (2011)

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


(Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
NCI pathway
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KEGG

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PubMed
n/an/a 220n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake


J Med Chem 54: 1441-8 (2011)

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


(Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
Reactome pathway
KEGG

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PubMed
n/an/a 100n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake


J Med Chem 54: 1441-8 (2011)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 387n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin uptake


J Med Chem 54: 1441-8 (2011)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(HUMAN)
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux


J Med Chem 54: 1441-8 (2011)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux


J Med Chem 54: 1441-8 (2011)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(HUMAN-Homo sapiens (human))
BDBM50322532
PNG
((2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholi...)
Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PubMed
n/an/a 41n/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)

More data for this
Ligand-Target Pair