Reaction Details Report a problem with these data
Target
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Ligand
BDBM50534299
Substrate
n/a
Meas. Tech.
ChEMBL_1928134 (CHEMBL4431206)
Ki
414±n/a nM
Citation
 Sarasamkan, J; Scheunemann, M; Apaijai, N; Palee, S; Parichatikanond, W; Arunrungvichian, K; Fischer, S; Chattipakorn, S; Deuther-Conrad, W; Schüürmann, G; Brust, P; Vajragupta, O Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds. ACS Med Chem Lett 7:890-895 (2016) [PubMed]  Article 
Target
Name:
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Synonyms:
A4B2 (nicotinic a4/b2 acetylcholine receptor) | nAChR subtypes alpha4 beta2 | Neuronal acetylcholine receptor Alpha-4/Beta-2 | Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit | Neuronal acetylcholine receptor; 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:
Neuronal acetylcholine receptor subunit alpha 4 beta 2 | ACHA4_HUMAN | Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | CHRNA4 | CHRNA4 protein | NACRA4 | Neuronal acetylcholine receptor protein alpha-4 subunit
Type:
Mol. Mass.:
69963.49
Organism:
Human
Description:
NACHRA4
Residue:
627
Sequence:
MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRPSVVKDNCRRLIESMHKMASAPRFWPEPEGEPPATSGTQSLHPPSPSFCVPLDVPAEPGPSCKSPSDQLPPQQPLEAEKASPHPSPGPCRPPHGTQAPGLAKARSLSVQHMSSPGEAVEGGVRCRSRSIQYCVPRDDAAPEADGQAAGALASRNTHSAELPPPDQPSPCKCTCKKEPSSVSPSATVKTRSTKAPPPHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAGMI
  
Component 2
Name:
Neuronal acetylcholine receptor subunit beta-2
Synonyms:
Neuronal acetylcholine receptor protein beta-2 subunit | Nicotinic acetylcholine receptor alpha3/beta2/alpha5 | ACHB2_HUMAN | CHRNB2
Type:
Protein
Mol. Mass.:
57020.50
Organism:
Human
Description:
P17787
Residue:
502
Sequence:
MARRCGPVALLLGFGLLRLCSGVWGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEEFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSEVASLDDFTPSGEWDIVALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPALLFMQQPRHHCARQRLRLRRRQREREGAGALFFREAPGADSCTCFVNRASVQGLAGAFGAEPAPVAGPGRSGEPCGCGLREAVDGVRFIADHMRSEDDDQSVSEDWKYVAMVIDRLFLWIFVFVCVFGTIGMFLQPLFQNYTTTTFLHSDHSAPSSK
  
Inhibitor
Name:
BDBM50534299
Synonyms:
CHEMBL4450133
Type:
Small organic molecule
Emp. Form.:
C22H24N4O
Mol. Mass.:
360.46
SMILES:
C(Oc1cccc(c1)-c1cn(nn1)[C@@H]1CN2CCC1CC2)c1ccccc1 |r,wD:13.14,THB:10:13:16.17:20.19,(46.95,-46.38,;45.41,-46.38,;44.64,-45.04,;45.42,-43.71,;44.65,-42.37,;43.11,-42.36,;42.34,-43.7,;43.1,-45.03,;40.8,-43.69,;39.75,-44.82,;38.36,-44.17,;38.54,-42.64,;40.05,-42.34,;37.01,-44.92,;36.81,-46.31,;35.28,-45.65,;33.91,-46.28,;34.19,-44.89,;35.54,-44.28,;35.47,-42.64,;35.02,-43.75,;47.71,-47.72,;46.93,-49.05,;47.69,-50.39,;49.24,-50.4,;50.01,-49.05,;49.25,-47.72,)|
Structure:
Search PDB for entries with ligand similarity: