| Reaction Details |
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 | Report a problem with these data |
| Target | Acetylcholine receptor subunit alpha/beta/delta/epsilon |
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| Ligand | BDBM50206243 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1636037 (CHEMBL3878935) |
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| EC50 | >100000±n/a nM |
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| Citation |  Cook, J; Zusi, FC; McDonald, IM; King, D; Hill, MD; Iwuagwu, C; Mate, RA; Fang, H; Zhao, R; Wang, B; Cutrone, J; Ma, B; Gao, Q; Knox, RJ; Matchett, M; Gallagher, L; Ferrante, M; Post-Munson, D; Molski, T; Easton, A; Miller, R; Jones, K; Digavalli, S; Healy, F; Lentz, K; Benitex, Y; Clarke, W; Natale, J; Siuciak, JA; Lodge, N; Zaczek, R; Denton, R; Morgan, D; Bristow, LJ; Macor, JE; Olson, RE Design and Synthesis of a New Series of 4-Heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes asa7 Nicotinic Receptor Agonists. 1. Development of Pharmacophore and Early Structure-Activity Relationship. J Med Chem59:11171-11181 (2016) [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 |
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| Synonyms: | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of ChEMBL is 1636037 |
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| Components: | This complex has 4 components. |
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| Component 1 |
| Name: | Acetylcholine receptor subunit beta |
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| Synonyms: | ACHB_RAT | Acetylcholine receptor subunit beta | Acrb | Chrnb1 |
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| Type: | PROTEIN |
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| Mol. Mass.: | 57017.04 |
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| Organism: | Rattus norvegicus |
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| Description: | ChEMBL_117053 |
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| Residue: | 501 |
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| Sequence: | MALGALLLILGILGTPLAPGARGSEAEGQLLKKLFSDYDSSVRPAQEVGDRVGVSIGLTL
AQLISLNEKDEEMSTKVYLDLEWTDYRLSWDPAEHDGIESLRVTAESVWLPDVVLLNNND
GNFDVALDINVVVSFEGSVRWQPPGLYRSSCSIQVTYFPFDWQNCTMVFSSYSYDSSEVS
LKTGPDPDGQERQEIYIHEGTFIENGQWEIIHKPSRLIHLPGDRRGGKEGHREEVIFYLI
IRRKPLFYLVNVIAPCILITLLAIFVFYLPPDAGEKMGLSIFALLTLTVFLLLLADKVPE
TSLAVPIIIKYLMFTMILVTFSVILSVVVLNLHHRSPHTHQMPFWVRQIFIHKLPPYLGL
KRPKPERDQLPEPHHSFSPRSGWGRGTDEYFIRKPPCDFLFPKLNRFQPESPAPDLRRFI
DGPPRAVGLPQELREVISSISYMARQLQEQEDHDALKEDWQFVAMVVDRLFLWTFIVFTS
VGTLVIFLDATYHLPPPEPFP
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| Component 2 |
| Name: | Acetylcholine receptor subunit alpha |
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| Synonyms: | ACHA_RAT | Acetylcholine receptor subunit alpha | Acra | Cholinergic, Nicotinic Alpha1Beta1DeltaGamma | Chrna1 |
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| Type: | Enzyme Catalytic Domain |
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| Mol. Mass.: | 51863.95 |
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| Organism: | RAT |
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| Description: | Cholinergic, Nicotinic Alpha1Beta1DeltaGamma 0 RAT::P25108 |
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| Residue: | 457 |
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| Sequence: | MELTAVLLLLGLCSAGTVLGSEHETRLVAKLFKDYSSVVRPVGDHREIVQVTVGLQLIQL
INVDEVNQIVTTNVRLKQQWVDYNLKWNPDDYGGVKKIHIPSEKIWRPDVVLYNNADGDF
AIVKFTKVLLDYTGHITWTPPAIFKSYCEIIVTHFPFDEQNCSMKLGTWTYDGSVVAINP
ESDQPDLSNFMESGEWVIKEARGWKHWVFYSCCPNTPYLDITYHFVMQRLPLYFIVNVII
PCLLFSFLTSLVFYLPTDSGEKMTLSISVLLSLTVFLLVIVELIPSTSSAVPLIGKYMLF
TMVFVIASIIITVIVINTHHRSPSTHIMPEWVRKVFIDTIPNIMFFSTMKRPSRDKQEKR
IFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSAIEGVKYIAETMKSDQESNNASEEWK
YVAMVMDHILLGVFMLVCLIGTLAVFAGRLIELHQQG
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| Component 3 |
| Name: | Acetylcholine receptor subunit delta |
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| Synonyms: | ACHD_RAT | Acetylcholine receptor subunit delta | Acrd | Chrnd |
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| Type: | PROTEIN |
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| Mol. Mass.: | 58877.21 |
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| Organism: | Rattus norvegicus |
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| Description: | ChEMBL_117053 |
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| Residue: | 517 |
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| Sequence: | MAGPVPTLGLLAALVVCGSWGLNEEQRLIQHLFEEKGYNKELRPVARKEDIVDVALSLTL
SNLISLKEVEETLTTNVWIDHAWIDSRLQWNANEFGNITVLRLPSDMVWLPEIVLENNND
GSFQISYACNVLVSDSGHVTWLPPAIFRSSCPISVTYFPFDWQNCSLKFSSLKYTAKEIR
LSLKQEEEDNRSYPIEWIIIDPEGFTENGEWEIVHRAAKVNVDPSVPMDSTNHQDVTFYL
IIRRKPLFYIINILVPCVLISFMINLVFYLPGDCGEKTSVAISVLLAQSVFLLLISKRLP
ATSMAIPLVGKFLLFGMVLVTMVVVICVIVLNIHFRTPSTHVLSEGVKKFFLETLPKLLH
MSRPEEEDPGPRALIRRTSSLGYISKAEEYFSLKSRSDLMFEKQSERHGLARRLTTARKP
PASSEQVQQELFNEMKPAVDGANFIVNHMRDQNSYNEEKDNWNQVARTVDRLCLFVVTPV
MVVGTAWIFLQGVYNQPPPQPFPGDPFSYDEQDRRFI
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| Component 4 |
| Name: | Acetylcholine receptor subunit epsilon |
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| Synonyms: | ACHE_RAT | Acetylcholine receptor protein epsilon chain | Achre | Chrne |
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| Type: | PROTEIN |
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| Mol. Mass.: | 54930.09 |
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| Organism: | Rattus norvegicus |
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| Description: | ChEMBL_1292388 |
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| Residue: | 494 |
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| Sequence: | MTMALLGTLLLLALFGRSQGKNEELSLYHHLFDNYDPECRPVRRPEDTVTITLKVTLTNL
ISLNEKEETLTTSVWIGIEWQDYRLNFSKDDFAGVEILRVPSEHVWLPEIVLENNIDGQF
GVAYDCNVLVYEGGSVSWLPPAIYRSTCAVEVTYFPFDWQNCSLIFRSQTYNAEEVELIF
AVDDDGNAINKIDIDTAAFTENGEWAIDYCPGMIRHYEGGSTEDPGETDVIYTLIIRRKP
LFYVINIIVPCVLISGLVLLAYFLPAQAGGQKCTVSINVLLAQTVFLFLIAQKIPETSLS
VPLLGRYLIFVMVVATLIVMNCVIVLNVSLRTPTTHATSPRLRQILLELLPRLLGLSPPP
EDPGAASPARRASSVGILLRAEELILKKPRSELVFEGQRHRHGTWTAAALCQNLGAAAPE
VRCCVDAVNFVAESTRDQEATGEELSDWVRMGKALDNVCFWAALVLFSVGSTLIFLGGYF
NQVPDLPYPPCIQP
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| BDBM50206243 |
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| n/a |
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| Name | BDBM50206243 |
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| Synonyms: | CHEMBL3918431 |
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| Type | Small organic molecule |
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| Emp. Form. | C18H20N4O |
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| Mol. Mass. | 308.3776 |
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| SMILES | C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| |
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| Structure | 
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