Reaction Details |
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Target | Acetylcholine receptor subunit alpha/beta/delta/epsilon |
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Ligand | BDBM50232614 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1648188 (CHEMBL3997244) |
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EC50 | >100000±n/a nM |
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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 Lett27:1261-1266 (2017) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Acetylcholine receptor subunit alpha/beta/delta/epsilon |
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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: | MEPWPLLLLFSLCSAGLVLGSEHETRLVAKLFKDYSSVVRPVEDHRQVVEVTVGLQLIQL
INVDEVNQIVTTNVRLKQGDMVDLPRPSCVTLGVPLFSHLQNEQWVDYNLKWNPDDYGGV
KKIHIPSEKIWRPDLVLYNNADGDFAIVKFTKVLLQYTGHITWTPPAIFKSYCEIIVTHF
PFDEQNCSMKLGTWTYDGSVVAINPESDQPDLSNFMESGEWVIKESRGWKHSVTYSCCPD
TPYLDITYHFVMQRLPLYFIVNVIIPCLLFSFLTGLVFYLPTDSGEKMTLSISVLLSLTV
FLLVIVELIPSTSSAVPLIGKYMLFTMVFVIASIIITVIVINTHHRSPSTHVMPNWVRKV
FIDTIPNIMFFSTMKRPSREKQDKKIFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSA
IEGIKYIAETMKSDQESNNAAAEWKYVAMVMDHILLGVFMLVCIIGTLAVFAGRLIELNQ
QG
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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: | MTPGALLMLLGALGAPLAPGVRGSEAEGRLREKLFSGYDSSVRPAREVGDRVRVSVGLIL
AQLISLNEKDEEMSTKVYLDLEWTDYRLSWDPAEHDGIDSLRITAESVWLPDVVLLNNND
GNFDVALDISVVVSSDGSVRWQPPGIYRSSCSIQVTYFPFDWQNCTMVFSSYSYDSSEVS
LQTGLGPDGQGHQEIHIHEGTFIENGQWEIIHKPSRLIQPPGDPRGGREGQRQEVIFYLI
IRRKPLFYLVNVIAPCILITLLAIFVFYLPPDAGEKMGLSIFALLTLTVFLLLLADKVPE
TSLSVPIIIKYLMFTMVLVTFSVILSVVVLNLHHRSPHTHQMPLWVRQIFIHKLPLYLRL
KRPKPERDLMPEPPHCSSPGSGWGRGTDEYFIRKPPSDFLFPKPNRFQPELSAPDLRRFI
DGPNRAVALLPELREVVSSISYIARQLQEQEDHDALKEDWQFVAMVVDRLFLWTFIIFTS
VGTLVIFLDATYHLPPPDPFP
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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: | MEGPVLTLGLLAALAVCGSWGLNEEERLIRHLFQEKGYNKELRPVAHKEESVDVALALTL
SNLISLKEVEETLTTNVWIEHGWTDNRLKWNAEEFGNISVLRLPPDMVWLPEIVLENNND
GSFQISYSCNVLVYHYGFVYWLPPAIFRSSCPISVTYFPFDWQNCSLKFSSLKYTAKEIT
LSLKQDAKENRTYPVEWIIIDPEGFTENGEWEIVHRPARVNVDPRAPLDSPSRQDITFYL
IIRRKPLFYIINILVPCVLISFMVNLVFYLPADSGEKTSVAISVLLAQSVFLLLISKRLP
ATSMAIPLIGKFLLFGMVLVTMVVVICVIVLNIHFRTPSTHVLSEGVKKLFLETLPELLH
MSRPAEDGPSPGALVRRSSSLGYISKAEEYFLLKSRSDLMFEKQSERHGLARRLTTARRP
PASSEQAQQELFNELKPAVDGANFIVNHMRDQNNYNEEKDSWNRVARTVDRLCLFVVTPV
MVVGTAWIFLQGVYNQPPPQPFPGDPYSYNVQDKRFI
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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: | MARAPLGVLLLLGLLGRGVGKNEELRLYHHLFNNYDPGSRPVREPEDTVTISLKVTLTNL
ISLNEKEETLTTSVWIGIDWQDYRLNYSKDDFGGIETLRVPSELVWLPEIVLENNIDGQF
GVAYDANVLVYEGGSVTWLPPAIYRSVCAVEVTYFPFDWQNCSLIFRSQTYNAEEVEFTF
AVDNDGKTINKIDIDTEAYTENGEWAIDFCPGVIRRHHGGATDGPGETDVIYSLIIRRKP
LFYVINIIVPCVLISGLVLLAYFLPAQAGGQKCTVSINVLLAQTVFLFLIAQKIPETSLS
VPLLGRFLIFVMVVATLIVMNCVIVLNVSQRTPTTHAMSPRLRHVLLELLPRLLGSPPPP
EAPRAASPPRRASSVGLLLRAEELILKKPRSELVFEGQRHRQGTWTAAFCQSLGAAAPEV
RCCVDAVNFVAESTRDQEATGEEVSDWVRMGNALDNICFWAALVLFSVGSSLIFLGAYFN
RVPDLPYAPCIQP
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BDBM50232614 |
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n/a |
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Name | BDBM50232614 |
Synonyms: | CHEMBL4102804 |
Type | Small organic molecule |
Emp. Form. | C13H17N5O |
Mol. Mass. | 259.307 |
SMILES | C1N=C(Nc2cnccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| |
Structure |
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