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Target
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Ligand
BDBM50232599
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:
BDBM50232599
Synonyms:
CHEMBL4095046
Type:
Small organic molecule
Emp. Form.:
C16H23N5O
Mol. Mass.:
301.3867
SMILES:
CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:12.21,t:9,TLB:20:12:16.15:18.19,THB:11:12:16.15:18.19,(58.53,-10.45,;56.99,-10.45,;56.22,-9.12,;56.22,-11.78,;56.99,-13.12,;56.22,-14.46,;54.68,-14.45,;53.92,-13.12,;52.38,-13.12,;51.61,-14.45,;52.23,-15.86,;51.09,-16.88,;49.76,-16.11,;49.74,-17.52,;47.58,-16.99,;47.59,-15.19,;48.16,-13.92,;48.23,-15.44,;46.84,-16.2,;46.51,-17.75,;50.08,-14.61,;54.68,-11.79,)|
Structure:
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