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Target
Neuronal acetylcholine receptor subunit alpha-3/alpha-5/beta-4
Ligand
BDBM50246823
Substrate
n/a
Meas. Tech.
ChEMBL_1676970 (CHEMBL4027113)
Ki
957±n/a nM
Citation
 Wu, J; Cippitelli, A; Zhang, Y; Debevec, G; Schoch, J; Ozawa, A; Yu, Y; Liu, H; Chen, W; Houghten, RA; Welmaker, GS; Giulianotti, MA; Toll, L Highly Selective and Potent?4?2 nAChR Antagonist Inhibits Nicotine Self-Administration and Reinstatement in Rats. J Med Chem 60:10092-10104 (2017) [PubMed]  Article 
Target
Name:
Neuronal acetylcholine receptor subunit alpha-3/alpha-5/beta-4
Synonyms:
NIcotinic acetylcholine receptor alpha-3/beta-4/alpha-5
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1676970
Components:
This complex has 3 components.
Component 1
Name:
Neuronal acetylcholine receptor subunit alpha-3
Synonyms:
ACHA3_RAT | Acra3 | Chrna3
Type:
Enzyme
Mol. Mass.:
56995.52
Organism:
Rattus norvegicus (Rat)
Description:
P04757
Residue:
499
Sequence:
MGVVLLPPPLSMLMLVLMLLPAASASEAEHRLFQYLFEDYNEIIRPVANVSHPVIIQFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWKPSDYQGVEFMRVPAEKIWKPDIVLYNNADGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHEIKYNCCEEIYQDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPTWVKAVFLNLLPRVMFMTRPTSGEGDTPKTRTFYGAELSNLNCFSRADSKSCKEGYPCQDGTCGYCHHRRVKISNFSANLTRSSSSESVNAVLSLSALSPEIKEAIQSVKYIAENMKAQNVAKEIQDDWKYVAMVIDRIFLWVFILVCILGTAGLFLQPLMARDDT
  
Component 2
Name:
Neuronal acetylcholine receptor subunit beta-4
Synonyms:
ACHB4_RAT | Acrb4 | Chrnb4 | N-alpha 2 | Neuronal acetylcholine receptor non-alpha-2 chain | Neuronal acetylcholine receptor protein beta-4 subunit
Type:
Enzyme
Mol. Mass.:
55863.89
Organism:
Rattus norvegicus (Rat)
Description:
P12392
Residue:
495
Sequence:
MRGTPLLLVSLFSLLQDGDCRLANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIRLELSLSQLISVNEREQIMTTSIWLKQEWTDYRLAWNSSCYEGVNILRIPAKRVWLPDIVLYNNADGTYEVSVYTNVIVRSNGSIQWLPPAIYKSACKIEVKHFPFDQQNCTLKFRSWTYDHTEIDMVLKSPTAIMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDIPLIGKYLLFTMVLVTFSIVTTVCVLNVHHRSPSTHTMASWVKECFLHKLPTFLFMKRPGLEVSLVRVPHPSQLHLATADTAATSALGPTSPSNLYGSSMYFVNPVPAAPKSAVSSHTAGLPRDARLRSSGRFREDLQEALEGVSFIAQHLESDDRDQSVIEDWKFVAMVVDRLFLWVFVFVCILGTMGLFLPPLFQIHAPSKDS
  
Component 3
Name:
Neuronal acetylcholine receptor subunit alpha-5
Synonyms:
ACHA5_RAT | Acra5 | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 | Chrna5
Type:
Enzyme Catalytic Domain
Mol. Mass.:
51875.01
Organism:
RAT
Description:
Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 0 RAT::P20420
Residue:
452
Sequence:
MVQLLAGRWRPTGARRGTRGGLPELSSAAKHEDSLFRDLFEDYERWVRPVEHLSDKIKIKFGLAISQLVDVDEKNQLMTTNVWLKQEWIDVKLRWNPDDYGGIKIIRVPSDSLWIPDIVLFDNADGRFEGASTKTVVRYNGTVTWTQPANYKSSCTIDVTFFPFDLQNCSMKFGSWTYDGSQVDIILEDQDVDRTDFFDNGEWEIMSAMGSKGNRTDSCCWYPYITYSFVIKRLPLFYTLFLIIPCIGLSFLTVVVFYLPSNEGEKISLCTSVLVSLTVFLLVIEEIIPSSSKVIPLIGEYLVFTMIFVTLSIMVTVFAINIHHRSSSTHNAMAPWVRKIFLHKLPKLLCMRSHADRYFTQREEAESGAGPKSRNTLEAALDCIRYITRHVVKENDVREVVEDWKFIAQVLDRMFLWTFLLVSIIGTLGLFVPVIYKWANIIVPVHIGNTIK
  
Inhibitor
Name:
BDBM50246823
Synonyms:
CHEMBL4071277
Type:
Small organic molecule
Emp. Form.:
C11H16N4O
Mol. Mass.:
220.2709
SMILES:
OC[C@H]1CNC(=N)N1CCc1cccnc1 |r|
Structure:
Search PDB for entries with ligand similarity: