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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit' and Ligand = 'BDBM50119791'   
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


(Homo sapiens (Human))
BDBM50119791
PNG
(1-Decyl-3-((S)-1-methyl-pyrrolidin-2-yl)-pyridiniu...)
Show SMILES CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
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PC cid
PC sid
UniChem
PubMed
0.0900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50119791
PNG
(1-Decyl-3-((S)-1-methyl-pyrrolidin-2-yl)-pyridiniu...)
Show SMILES CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
64n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes


Bioorg Med Chem Lett 12: 3067-71 (2002)


BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50119791
PNG
(1-Decyl-3-((S)-1-methyl-pyrrolidin-2-yl)-pyridiniu...)
Show SMILES CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
90n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against nAChR mediated nicotine-evoked [3H]-DA overflow using rat striatal slices


Bioorg Med Chem Lett 14: 1869-74 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.074
BindingDB Entry DOI: 10.7270/Q21N80JP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50119791
PNG
(1-Decyl-3-((S)-1-methyl-pyrrolidin-2-yl)-pyridiniu...)
Show SMILES CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 200n/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of acetylcholine-induced inward current at holding po...


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair