Reaction Details Report a problem with these data
Target
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Ligand
BDBM50446500
Substrate
n/a
Meas. Tech.
ChEMBL_1287913 (CHEMBL3112332)
Ki
56480±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:
nAChR subtypes alpha3 beta4 | Neuronal acetylcholine receptor Alpha-3/Beta-4 | Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit | Neuronal acetylcholine receptor; 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 | Chrna3 | Acra3
Type:
Enzyme
Mol. Mass.:
56995.52
Organism:
Rat
Description:
P04757
Residue:
499
Sequence:
MGVVLLPPPLSMLMLVLMLLPAASASEAEHRLFQYLFEDYNEIIRPVANVSHPVIIQFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWKPSDYQGVEFMRVPAEKIWKPDIVLYNNADGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHEIKYNCCEEIYQDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPTWVKAVFLNLLPRVMFMTRPTSGEGDTPKTRTFYGAELSNLNCFSRADSKSCKEGYPCQDGTCGYCHHRRVKISNFSANLTRSSSSESVNAVLSLSALSPEIKEAIQSVKYIAENMKAQNVAKEIQDDWKYVAMVIDRIFLWVFILVCILGTAGLFLQPLMARDDT
  
Component 2
Name:
Neuronal acetylcholine receptor subunit beta-4
Synonyms:
N-alpha 2 | Neuronal acetylcholine receptor non-alpha-2 chain | Neuronal acetylcholine receptor protein beta-4 subunit | ACHB4_RAT | Chrnb4 | Acrb4
Type:
Enzyme
Mol. Mass.:
55863.89
Organism:
Rat
Description:
P12392
Residue:
495
Sequence:
MRGTPLLLVSLFSLLQDGDCRLANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIRLELSLSQLISVNEREQIMTTSIWLKQEWTDYRLAWNSSCYEGVNILRIPAKRVWLPDIVLYNNADGTYEVSVYTNVIVRSNGSIQWLPPAIYKSACKIEVKHFPFDQQNCTLKFRSWTYDHTEIDMVLKSPTAIMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDIPLIGKYLLFTMVLVTFSIVTTVCVLNVHHRSPSTHTMASWVKECFLHKLPTFLFMKRPGLEVSLVRVPHPSQLHLATADTAATSALGPTSPSNLYGSSMYFVNPVPAAPKSAVSSHTAGLPRDARLRSSGRFREDLQEALEGVSFIAQHLESDDRDQSVIEDWKFVAMVVDRLFLWVFVFVCILGTMGLFLPPLFQIHAPSKDS
  
Inhibitor
Name:
BDBM50446500
Synonyms:
CHEMBL3110043
Type:
Small organic molecule
Emp. Form.:
C35H53N7
Mol. Mass.:
571.84
SMILES:
CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.16,-3.43,;15.45,-4.79,;13.91,-4.85,;14.66,-3.45,;16.27,-6.09,;17.8,-6.04,;18.62,-7.33,;17.9,-8.69,;18.73,-9.98,;18.05,-11.38,;18.98,-12.6,;20.52,-12.58,;21.27,-11.24,;20.48,-9.92,;21.22,-8.58,;22.77,-8.55,;23.55,-9.87,;22.81,-11.22,;18.09,-13.87,;16.62,-13.41,;15.28,-14.17,;13.95,-13.38,;12.6,-14.14,;11.28,-13.35,;9.94,-14.11,;9.96,-15.65,;8.5,-16.14,;7.58,-14.9,;6.04,-14.91,;8.47,-13.65,;7.77,-12.28,;6.22,-12.21,;5.44,-10.88,;6.2,-9.54,;5.42,-8.22,;3.88,-8.23,;3.12,-9.56,;3.9,-10.89,;16.59,-11.87,;15.34,-10.98,;16.37,-8.76,;15.55,-7.45,)|
Structure:
Search PDB for entries with ligand similarity: