Reaction Details Report a problem with these data
Target
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Ligand
BDBM50446493
Substrate
n/a
Meas. Tech.
ChEMBL_1287913 (CHEMBL3112332)
Ki
61750±n/a nM
Citation
 Wu, J; Zhang, Y; Maida, LE; Santos, RG; Welmaker, GS; LaVoi, TM; Nefzi, A; Yu, Y; Houghten, RA; Toll, L; Giulianotti, MA Scaffold ranking and positional scanning utilized in the discovery of nAChR-selective compounds suitable for optimization studies. J Med Chem 56:10103-17 (2013) [PubMed]  Article 
Target
Name:
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Synonyms:
Neuronal acetylcholine receptor Alpha-3/Beta-4 | Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit | Neuronal acetylcholine receptor; alpha3/beta4 | nAChR subtypes alpha3 beta4
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 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
  
Inhibitor
Name:
BDBM50446493
Synonyms:
CHEMBL3110031
Type:
Small organic molecule
Emp. Form.:
C36H53FN6
Mol. Mass.:
588.8446
SMILES:
CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccc(F)c3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.49,-4.75,;15.77,-6.11,;14.23,-6.17,;14.99,-4.77,;16.59,-7.42,;18.13,-7.36,;18.95,-8.65,;18.23,-10.01,;19.05,-11.3,;18.38,-12.7,;19.3,-13.92,;20.84,-13.9,;21.59,-12.56,;20.8,-11.24,;21.55,-9.9,;23.09,-9.87,;23.87,-11.19,;23.13,-12.54,;18.42,-15.19,;16.94,-14.73,;15.6,-15.49,;14.28,-14.71,;12.93,-15.46,;11.6,-14.67,;10.27,-15.43,;10.28,-16.97,;8.82,-17.46,;7.9,-16.22,;6.36,-16.24,;8.8,-14.97,;8.09,-13.6,;6.55,-13.53,;5.77,-12.2,;4.23,-12.21,;3.45,-10.88,;4.21,-9.55,;5.75,-9.54,;6.51,-8.2,;6.53,-10.86,;16.92,-13.19,;15.66,-12.31,;16.7,-10.08,;15.88,-8.78,)|
Structure:
Search PDB for entries with ligand similarity: