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TargetNeuronal acetylcholine receptor subunit alpha-4/beta-2
LigandBDBM50419789
Substrate/Competitorn/a
Meas. Tech.ChEMBL_804324 (CHEMBL1954620)
IC50 3890.45±n/a nM
Citation Henderson, BJ; Orac, CM; Maciagiewicz, I; Bergmeier, SC; McKay, DB 3D-QSAR and 3D-QSSR models of negative allosteric modulators facilitate the design of a novel selective antagonist of humana4ß2 neuronal nicotinic acetylcholine receptors. Bioorg Med Chem Lett22:1797-813 (2012) [PubMed]  Article
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Neuronal acetylcholine receptor subunit alpha-4/beta-2
Name:Neuronal acetylcholine receptor subunit alpha-4/beta-2
Synonyms:Neuronal acetylcholine receptor Alpha-4/Beta-2 | Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit | Neuronal acetylcholine receptor; alpha4/beta2 | nAChR subtypes alpha4 beta2
Type:Protein
Mol. Mass.:n/a
Description:n/a
Components:This complex has 2 components.
Component 1
Name:Neuronal acetylcholine receptor subunit alpha-4
Synonyms:ACHA4_HUMAN | CHRNA4 | CHRNA4 protein | NACRA4 | Neuronal acetylcholine receptor protein alpha-4 subunit | Neuronal acetylcholine receptor subunit alpha 4 beta 2 | Nicotinic acetylcholine receptor alpha4/beta2/alpha5
Type:n/a
Mol. Mass.:69963.49
Organism:Homo sapiens (Human)
Description:NACHRA4
Residue:627
Sequence:
MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISD
VVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWR
PDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFG
SWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIR
RLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTS
LVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKR
PSVVKDNCRRLIESMHKMASAPRFWPEPEGEPPATSGTQSLHPPSPSFCVPLDVPAEPGP
SCKSPSDQLPPQQPLEAEKASPHPSPGPCRPPHGTQAPGLAKARSLSVQHMSSPGEAVEG
GVRCRSRSIQYCVPRDDAAPEADGQAAGALASRNTHSAELPPPDQPSPCKCTCKKEPSSV
SPSATVKTRSTKAPPPHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDR
IFLWMFIIVCLLGTVGLFLPPWLAGMI
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Component 2
Name:Neuronal acetylcholine receptor subunit beta-2
Synonyms:ACHB2_HUMAN | CHRNB2 | Neuronal acetylcholine receptor protein beta-2 subunit | Nicotinic acetylcholine receptor alpha3/beta2/alpha5
Type:Protein
Mol. Mass.:57020.50
Organism:Homo sapiens (Human)
Description:P17787
Residue:502
Sequence:
MARRCGPVALLLGFGLLRLCSGVWGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQL
MVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEEFDNMKKVRLPSKHIWLPDVVLY
NNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDR
TEIDLVLKSEVASLDDFTPSGEWDIVALPGRRNENPDDSTYVDITYDFIIRRKPLFYTIN
LIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKY
LMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPALLFMQQPRHHCARQR
LRLRRRQREREGAGALFFREAPGADSCTCFVNRASVQGLAGAFGAEPAPVAGPGRSGEPC
GCGLREAVDGVRFIADHMRSEDDDQSVSEDWKYVAMVIDRLFLWIFVFVCVFGTIGMFLQ
PLFQNYTTTTFLHSDHSAPSSK
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BDBM50419789
n/a
NameBDBM50419789
Synonyms:CHEMBL1950606
TypeSmall organic molecule
Emp. Form.C30H32N2O5
Mol. Mass.500.5855
SMILESCc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2cccc3ccccc23)C1 |(4.98,7.55,;4.08,6.31,;2.54,6.31,;2.07,4.85,;.53,4.85,;3.32,3.94,;4.55,4.85,;6.02,4.38,;3.31,2.42,;4.64,1.65,;4.65,.1,;3.31,-.67,;1.98,.11,;1.98,1.65,;.65,2.43,;.65,3.97,;-.69,1.66,;-2.02,2.43,;-3.36,1.67,;-4.69,2.45,;-6.02,1.67,;-6.02,.13,;-4.69,-.64,;-4.69,-2.18,;-3.35,-2.95,;-2.02,-2.18,;-.68,-2.95,;.64,-2.18,;1.97,-2.94,;1.98,-4.49,;.64,-5.26,;.64,-6.79,;-.68,-7.55,;-2.02,-6.78,;-2.01,-5.25,;-.68,-4.49,;-3.36,.13,)|
Structure
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