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Target
Neuronal acetylcholine receptor subunit alpha-3/alpha-5/beta-4
Ligand
BDBM50446500
Substrate
n/a
Meas. Tech.
ChEMBL_1287909 (CHEMBL3112328)
Ki
9062±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/alpha-5/beta-4
Synonyms:
Nicotinic acetylcholine receptor alpha3/beta4/alpha5
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1287909
Components:
This complex has 3 components.
Component 1
Name:
Neuronal acetylcholine receptor subunit alpha-3
Synonyms:
Cholinergic, Nicotinic Alpha3Beta4 | Cholinergic, Nicotinic Alpha3Beta4x | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | Neuronal acetylcholine receptor protein alpha-3 subunit | nicotinic central | ACHA3_HUMAN | CHRNA3 | NACHRA3 | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | Cholinergic, Nicotinic Alpha3Beta2
Type:
Enzyme Catalytic Domain
Mol. Mass.:
57479.03
Organism:
Human
Description:
Cholinergic, Nicotinic Alpha3Beta2 0 HUMAN::P32297
Residue:
505
Sequence:
MGSGPLSLPLALSPPRLLLLLLLSLLPVARASEAEHRLFERLFEDYNEIIRPVANVSDPVIIHFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWNPSDYGGAEFMRVPAQKIWKPDIVLYNNAVGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHDIKYNCCEEIYPDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPSWVKTVFLNLLPRVMFMTRPTSNEGNAQKPRPLYGAELSNLNCFSRAESKGCKEGYPCQDGMCGYCHHRRIKISNFSANLTRSSSSESVDAVLSLSALSPEIKEAIQSVKYIAENMKAQNEAKEIQDDWKYVAMVIDRIFLWVFTLVCILGTAGLFLQPLMAREDA
  
Component 2
Name:
Neuronal acetylcholine receptor subunit beta-4
Synonyms:
Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 | ACHB4_HUMAN | CHRNB4 | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4
Type:
Enzyme Catalytic Domain
Mol. Mass.:
56388.51
Organism:
Human
Description:
Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 0 HUMAN::P30926
Residue:
498
Sequence:
MRRAPSLVLFFLVALCGRGNCRVANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIKLQLSLAQLISVNEREQIMTTNVWLKQEWTDYRLTWNSSRYEGVNILRIPAKRIWLPDIVLYNNADGTYEVSVYTNLIVRSNGSVLWLPPAIYKSACKIEVKYFPFDQQNCTLKFRSWTYDHTEIDMVLMTPTASMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLIIPCVLTTLLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDVPLIGKYLMFTMVLVTFSIVTSVCVLNVHHRSPSTHTMAPWVKRCFLHKLPTFLFMKRPGPDSSPARAFPPSKSCVTKPEATATSTSPSNFYGNSMYFVNPASAASKSPAGSTPVAIPRDFWLRSSGRFRQDVQEALEGVSFIAQHMKNDDEDQSVVEDWKYVAMVVDRLFLWVFMFVCVLGTVGLFLPPLFQTHAASEGPYAAQRD
  
Component 3
Name:
Neuronal acetylcholine receptor subunit alpha-5
Synonyms:
Neuronal acetylcholine receptor subunit alpha-5 | ACHA5_HUMAN | CHRNA5 | NACHRA5 | Neuronal acetylcholine receptor protein alpha-5 subunit
Type:
PROTEIN
Mol. Mass.:
53056.36
Organism:
Human
Description:
EBI_10671
Residue:
468
Sequence:
MAARGSGPRALRLLLLVQLVAGRCGLAGAAGGAQRGLSEPSSIAKHEDSLLKDLFQDYERWVRPVEHLNDKIKIKFGLAISQLVDVDEKNQLMTTNVWLKQEWIDVKLRWNPDDYGGIKVIRVPSDSVWTPDIVLFDNADGRFEGTSTKTVIRYNGTVTWTPPANYKSSCTIDVTFFPFDLQNCSMKFGSWTYDGSQVDIILEDQDVDKRDFFDNGEWEIVSATGSKGNRTDSCCWYPYVTYSFVIKRLPLFYTLFLIIPCIGLSFLTVLVFYLPSNEGEKICLCTSVLVSLTVFLLVIEEIIPSSSKVIPLIGEYLVFTMIFVTLSIMVTVFAINIHHRSSSTHNAMAPLVRKIFLHTLPKLLCMRSHVDRYFTQKEETESGSGPKSSRNTLEAALDSIRYITRHIMKENDVREVVEDWKFIAQVLDRMFLWTFLFVSIVGSLGLFVPVIYKWANILIPVHIGNANK
  
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: