Reaction Details Report a problem with these data
Target
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Ligand
BDBM50232601
Substrate
n/a
Meas. Tech.
ChEMBL_1648188 (CHEMBL3997244)
EC50
>100000±n/a nM
Citation
 Iwuagwu, C; King, D; McDonald, IM; Cook, J; Zusi, FC; Hill, MD; Mate, RA; Fang, H; Knox, R; Gallagher, L; Post-Munson Amy Easton, D; Miller, R; Benitex, Y; Siuciak, J; Lodge, N; Zaczek, R; Morgan, D; Bristow, L; Macor, JE; Olson, RE Design and synthesis of a novel series of 4-heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes asa7 nicotinic receptor agonists 2. Development of 4-heteroaryl SAR. Bioorg Med Chem Lett 27:1261-1266 (2017) [PubMed]  Article 
Target
Name:
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Synonyms:
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1648188
Components:
This complex has 4 components.
Component 1
Name:
Acetylcholine receptor subunit alpha
Synonyms:
ACHA_HUMAN | ACHRA | Acetylcholine receptor protein alpha chain | Acetylcholine receptor subunit alpha | CHNRA | CHRNA1 | Cholinergic, Nicotinic Alpha1Beta1DeltaGamma | Cholinergic, Nicotinic Alpha1Beta2 | Nicotinic acetylcholine receptor alpha-1/beta-1 | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon | Nicotinic acetylcholine receptor alpha2/beta4 | alpha-1 Nicotinic AChR | n-AChR
Type:
Ion channel
Mol. Mass.:
54542.01
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
482
Sequence:
MEPWPLLLLFSLCSAGLVLGSEHETRLVAKLFKDYSSVVRPVEDHRQVVEVTVGLQLIQLINVDEVNQIVTTNVRLKQGDMVDLPRPSCVTLGVPLFSHLQNEQWVDYNLKWNPDDYGGVKKIHIPSEKIWRPDLVLYNNADGDFAIVKFTKVLLQYTGHITWTPPAIFKSYCEIIVTHFPFDEQNCSMKLGTWTYDGSVVAINPESDQPDLSNFMESGEWVIKESRGWKHSVTYSCCPDTPYLDITYHFVMQRLPLYFIVNVIIPCLLFSFLTGLVFYLPTDSGEKMTLSISVLLSLTVFLLVIVELIPSTSSAVPLIGKYMLFTMVFVIASIIITVIVINTHHRSPSTHVMPNWVRKVFIDTIPNIMFFSTMKRPSREKQDKKIFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSAIEGIKYIAETMKSDQESNNAAAEWKYVAMVMDHILLGVFMLVCIIGTLAVFAGRLIELNQQG
  
Component 2
Name:
Acetylcholine receptor subunit beta
Synonyms:
ACHB_HUMAN | ACHRB | Acetylcholine receptor subunit beta | CHRNB | CHRNB1 | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon
Type:
PROTEIN
Mol. Mass.:
56691.23
Organism:
Homo sapiens (Human)
Description:
EBI_10924
Residue:
501
Sequence:
MTPGALLMLLGALGAPLAPGVRGSEAEGRLREKLFSGYDSSVRPAREVGDRVRVSVGLILAQLISLNEKDEEMSTKVYLDLEWTDYRLSWDPAEHDGIDSLRITAESVWLPDVVLLNNNDGNFDVALDISVVVSSDGSVRWQPPGIYRSSCSIQVTYFPFDWQNCTMVFSSYSYDSSEVSLQTGLGPDGQGHQEIHIHEGTFIENGQWEIIHKPSRLIQPPGDPRGGREGQRQEVIFYLIIRRKPLFYLVNVIAPCILITLLAIFVFYLPPDAGEKMGLSIFALLTLTVFLLLLADKVPETSLSVPIIIKYLMFTMVLVTFSVILSVVVLNLHHRSPHTHQMPLWVRQIFIHKLPLYLRLKRPKPERDLMPEPPHCSSPGSGWGRGTDEYFIRKPPSDFLFPKPNRFQPELSAPDLRRFIDGPNRAVALLPELREVVSSISYIARQLQEQEDHDALKEDWQFVAMVVDRLFLWTFIIFTSVGTLVIFLDATYHLPPPDPFP
  
Component 3
Name:
Acetylcholine receptor subunit delta
Synonyms:
ACHD_HUMAN | ACHRD | Acetylcholine receptor protein delta chain | CHRND | Muscle-type nicotinic acetylcholine receptor | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon
Type:
PROTEIN
Mol. Mass.:
58894.39
Organism:
Homo sapiens (Human)
Description:
ChEMBL_142595
Residue:
517
Sequence:
MEGPVLTLGLLAALAVCGSWGLNEEERLIRHLFQEKGYNKELRPVAHKEESVDVALALTLSNLISLKEVEETLTTNVWIEHGWTDNRLKWNAEEFGNISVLRLPPDMVWLPEIVLENNNDGSFQISYSCNVLVYHYGFVYWLPPAIFRSSCPISVTYFPFDWQNCSLKFSSLKYTAKEITLSLKQDAKENRTYPVEWIIIDPEGFTENGEWEIVHRPARVNVDPRAPLDSPSRQDITFYLIIRRKPLFYIINILVPCVLISFMVNLVFYLPADSGEKTSVAISVLLAQSVFLLLISKRLPATSMAIPLIGKFLLFGMVLVTMVVVICVIVLNIHFRTPSTHVLSEGVKKLFLETLPELLHMSRPAEDGPSPGALVRRSSSLGYISKAEEYFLLKSRSDLMFEKQSERHGLARRLTTARRPPASSEQAQQELFNELKPAVDGANFIVNHMRDQNNYNEEKDSWNRVARTVDRLCLFVVTPVMVVGTAWIFLQGVYNQPPPQPFPGDPYSYNVQDKRFI
  
Component 4
Name:
Acetylcholine receptor subunit epsilon
Synonyms:
ACHE_HUMAN | ACHRE | Acetylcholine receptor protein epsilon chain | CHRNE | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon
Type:
PROTEIN
Mol. Mass.:
54686.87
Organism:
Homo sapiens (Human)
Description:
ChEMBL_431077
Residue:
493
Sequence:
MARAPLGVLLLLGLLGRGVGKNEELRLYHHLFNNYDPGSRPVREPEDTVTISLKVTLTNLISLNEKEETLTTSVWIGIDWQDYRLNYSKDDFGGIETLRVPSELVWLPEIVLENNIDGQFGVAYDANVLVYEGGSVTWLPPAIYRSVCAVEVTYFPFDWQNCSLIFRSQTYNAEEVEFTFAVDNDGKTINKIDIDTEAYTENGEWAIDFCPGVIRRHHGGATDGPGETDVIYSLIIRRKPLFYVINIIVPCVLISGLVLLAYFLPAQAGGQKCTVSINVLLAQTVFLFLIAQKIPETSLSVPLLGRFLIFVMVVATLIVMNCVIVLNVSQRTPTTHAMSPRLRHVLLELLPRLLGSPPPPEAPRAASPPRRASSVGLLLRAEELILKKPRSELVFEGQRHRQGTWTAAFCQSLGAAAPEVRCCVDAVNFVAESTRDQEATGEEVSDWVRMGNALDNICFWAALVLFSVGSSLIFLGAYFNRVPDLPYAPCIQP
  
Inhibitor
Name:
BDBM50232601
Synonyms:
CHEMBL4079623
Type:
Small organic molecule
Emp. Form.:
C14H19N5O2
Mol. Mass.:
289.333
SMILES:
COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(56.71,-39.75,;57.48,-41.09,;56.71,-42.42,;55.17,-42.43,;54.41,-43.76,;52.87,-43.76,;52.1,-45.1,;52.72,-46.51,;51.57,-47.53,;50.24,-46.76,;50.23,-48.18,;48.06,-47.64,;48.07,-45.84,;48.64,-44.56,;48.71,-46.09,;47.31,-46.85,;46.99,-48.4,;50.56,-45.26,;55.18,-45.1,;56.72,-45.1,;57.49,-43.77,)|
Structure:
Search PDB for entries with ligand similarity: