Reaction Details Report a problem with these data
Target
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3
Ligand
BDBM50445326
Substrate
n/a
Meas. Tech.
ChEMBL_2103225 (CHEMBL4811728)
IC50
11±n/a nM
Citation
 Hone, AJ; Kaas, Q; Kearns, I; Hararah, F; Gajewiak, J; Christensen, S; Craik, DJ; McIntosh, JM Computational and Functional Mapping of Human and Rat ?6?4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs. J Med Chem 64:1685-1700 (2021) [PubMed]  Article 
Target
Name:
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3
Synonyms:
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2103225
Components:
This complex has 4 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-2
Synonyms:
ACHB2_RAT | Acrb2 | Chrnb2 | N-alpha 1 | Neuronal acetylcholine receptor non-alpha-1 chain
Type:
Enzyme
Mol. Mass.:
56910.32
Organism:
Rattus norvegicus (Rat)
Description:
P12390
Residue:
500
Sequence:
MAGHSNSMALFSFSLLWLCSGVLGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEDFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSDVASLDDFTPSGEWDIIALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPTLLFLQQPRHRCARQRLRLRRRQREREGAGALFFREGPAADPCTCFVNPASVQGLAGAFRAEPTAAGPGRSVGPCSCGLREAVDGVRFIADHMRSEDDDQSVREDWKYVAMVIDRLFLWIFVFVCVFGTVGMFLQPLFQNYTATTFLHPDHSAPSSK
  
Component 3
Name:
Neuronal acetylcholine receptor subunit beta-3
Synonyms:
ACHB3_RAT | Acrb3 | Chrnb3 | Neuronal acetylcholine receptor protein beta-3 subunit
Type:
PROTEIN
Mol. Mass.:
53270.05
Organism:
Rattus norvegicus
Description:
EBI_10644
Residue:
464
Sequence:
MTGFLRVFLVLSATLSGSWVTLTATAGLSSVAEHEDALLRHLFQGYQKWVRPVLNSSDIIKVYFGLKISQLVDVDEKNQLMTTNVWLKQEWTDQKLRWNPEEYGGINSIKVPSESLWLPDIVLFENADGRFEGSLMTKAIVKSSGTVSWTPPASYKSSCTMDVTFFPFDRQNCSMKFGSWTYDGTMVDLILINENVDRKDFFDNGEWEILNAKGMKGNRREGFYSYPFVTYSFVLRRLPLFYTLFLIIPCLGLSFLTVLVFYLPSDEGEKLSLSTSVLVSLTVFLLVIEEIIPSSSKVIPLIGEYLLFIMIFVTLSIIVTVFVINVHHRSSSTYHPMAPWVKRLFLQRLPRWLCMKDPMDRFSFPDGKESDTAVRGKVSGKRKQTPASDGERVLVAFLEKASESIRYISRHVKKEHFISQVVQDWKFVAQVLDRIFLWLFLIASVLGSILIFIPALKMWIHRFH
  
Component 4
Name:
Neuronal acetylcholine receptor subunit alpha-6
Synonyms:
ACHA6_RAT | Acra6 | Chrna6 | Neuronal acetylcholine receptor protein alpha-6 subunit | Neuronal acetylcholine receptor subunit alpha-6 | Neuronal acetylcholine receptor subunit alpha-6/beta-3
Type:
PROTEIN
Mol. Mass.:
56943.53
Organism:
Rattus norvegicus
Description:
ChEMBL_1454451
Residue:
493
Sequence:
MLNGWGRGDLRSGLCLWICGFLAFFKGSRGCVSEEQLFHTLFAHYNRFIRPVENVSDPVTVHFELAITQLANVDEVNQIMETNLWLRHVWKDYRLCWDPTEYDGIETLRVPADNIWKPDIVLYNNAVGDFQVEGKTKALLKYDGVITWTPPAIFKSSCPMDITFFPFDHQNCSLKFGSWTYDKAEIDLLIIGSKVDMNDFWENSEWEIVDASGYKHDIKYNCCEEIYTDITYSFYIRRLPMFYTINLIIPCLFISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLVGEYLLFTMIFVTLSIVVTVFVLNIHYRTPATHTMPKWVKTMFLQVFPSILMMRRPLDKTKEMDGVKDPKTHTKRPAKVKFTHRKEPKLLKECRHCHKSSEIAPGKRLSQQPAQWVTENSEHPPDVEDVIDSVQFIAENMKSHNETKEVEDDWKYMAMVVDRVFLWVFIIVCVFGTVGLFLQPLLGNTGAS
  
Inhibitor
Name:
BDBM50445326
Synonyms:
CHEMBL3104239
Type:
Small organic molecule
Emp. Form.:
C65H98N22O21S4
Mol. Mass.:
1651.868
SMILES:
CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
Structure:
Search PDB for entries with ligand similarity: