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Target
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Ligand
BDBM50232602
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:
BDBM50232602
Synonyms:
CHEMBL4097654
Type:
Small organic molecule
Emp. Form.:
C13H16ClN5O
Mol. Mass.:
293.752
SMILES:
Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:8.17,t:5,TLB:16:8:12.11:14.15,THB:7:8:12.11:14.15,(45.28,-41.37,;44.51,-42.71,;42.97,-42.71,;42.21,-44.05,;40.67,-44.05,;39.89,-45.38,;40.52,-46.79,;39.37,-47.82,;38.04,-47.05,;38.03,-48.46,;35.86,-47.93,;35.87,-46.12,;36.44,-44.85,;36.51,-46.38,;35.11,-47.13,;34.79,-48.69,;38.36,-45.54,;42.97,-45.39,;44.52,-45.39,;45.28,-44.05,)|
Structure:
Search PDB for entries with ligand similarity: