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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit' and Ligand = 'BDBM10759'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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45n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/an/a 400n/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR high affinity form expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holdin...


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/an/a 1.00E+5n/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR in (alpha4)3(beta2)2 stoichiometry form


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/an/a 1.00E+5n/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR low affinity form expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding...


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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KEGG

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n/an/an/an/a 8.70E+4n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes


Bioorg Med Chem Lett 14: 1889-96 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.007
BindingDB Entry DOI: 10.7270/Q2S75FR9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/an/a 1.60E+3n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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CHEMBL
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KEGG
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PC cid
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PDB
UniChem
Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR high sensitivity form


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
PDB

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CHEMBL
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KEGG
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UniChem
Article
PubMed
n/an/an/an/a 1.00E+5n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR low sensitivity form


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
PDB
MMDB

KEGG

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CHEMBL
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KEGG
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 2.70E+5n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for functional potency and efficacy at human Nicotinic acetylcholine receptor alpha4-beta2


J Med Chem 40: 4169-94 (1998)


Article DOI: 10.1021/jm970377o
BindingDB Entry DOI: 10.7270/Q2QF8TH9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
PDB

UniProtKB/SwissProt

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CHEMBL
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KEGG
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UniChem
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR in (alpha4)2(beta2)3 stoichiometry form


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair