Reaction Details Report a problem with these data
Target
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Ligand
BDBM50446502
Substrate
n/a
Meas. Tech.
ChEMBL_1287913 (CHEMBL3112332)
Ki
33353±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:
BDBM50446502
Synonyms:
CHEMBL3110050
Type:
Small organic molecule
Emp. Form.:
C35H59N7
Mol. Mass.:
577.8899
SMILES:
CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:24.24,10.10,t:27,(39.51,-3.57,;38.79,-4.93,;37.25,-4.99,;38.01,-3.59,;39.62,-6.23,;41.15,-6.18,;41.97,-7.47,;41.25,-8.83,;42.07,-10.13,;41.4,-11.52,;42.33,-12.75,;43.87,-12.72,;44.66,-14.04,;43.91,-15.38,;44.69,-16.7,;46.23,-16.68,;46.99,-15.34,;46.2,-14.01,;41.44,-14.01,;39.97,-13.55,;38.62,-14.31,;37.3,-13.53,;35.96,-14.29,;34.63,-13.5,;33.29,-14.26,;33.3,-15.8,;31.84,-16.29,;30.92,-15.04,;29.38,-15.06,;31.82,-13.79,;31.11,-12.42,;29.56,-12.35,;28.79,-11.02,;29.55,-9.69,;28.77,-8.36,;27.23,-8.37,;26.46,-9.71,;27.25,-11.03,;39.94,-12.01,;38.68,-11.12,;39.72,-8.9,;38.9,-7.6,)|
Structure:
Search PDB for entries with ligand similarity: