| Reaction Details |
|---|
 | Report a problem with these data |
| Target | Acetylcholine receptor subunit alpha/beta/delta/epsilon |
|---|
| Ligand | BDBM50567435 |
|---|
| Substrate/Competitor | n/a |
|---|
| Meas. Tech. | ChEMBL_2103211 (CHEMBL4811714) |
|---|
| IC50 | 131±n/a nM |
|---|
| Citation |  Hone, AJ; Kaas, Q; Kearns, I; Hararah, F; Gajewiak, J; Christensen, S; Craik, DJ; McIntosh, JM Computational and Functional Mapping of Human and Rat ?6?4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs. J Med Chem64:1685-1700 (2021) [PubMed] Article |
|---|
| More Info.: | Get all data from this article, Assay Method |
|---|
| |
| Acetylcholine receptor subunit alpha/beta/delta/epsilon |
|---|
| 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 2103211 |
|---|
| Components: | This complex has 4 components. |
|---|
| Component 1 |
| Name: | Acetylcholine receptor subunit alpha |
|---|
| Synonyms: | ACHA_HUMAN | ACHRA | CHNRA | CHRNA1 |
|---|
| Type: | PROTEIN |
|---|
| Mol. Mass.: | 51836.44 |
|---|
| Organism: | Homo sapiens |
|---|
| Description: | ChEMBL_119771 |
|---|
| Residue: | 457 |
|---|
| Sequence: | MEPWPLLLLFSLCSAGLVLGSEHETRLVAKLFKDYSSVVRPVEDHRQVVEVTVGLQLIQL
INVDEVNQIVTTNVRLKQQWVDYNLKWNPDDYGGVKKIHIPSEKIWRPDLVLYNNADGDF
AIVKFTKVLLQYTGHITWTPPAIFKSYCEIIVTHFPFDEQNCSMKLGTWTYDGSVVAINP
ESDQPDLSNFMESGEWVIKESRGWKHSVTYSCCPDTPYLDITYHFVMQRLPLYFIVNVII
PCLLFSFLTGLVFYLPTDSGEKMTLSISVLLSLTVFLLVIVELIPSTSSAVPLIGKYMLF
TMVFVIASIIITVIVINTHHRSPSTHVMPNWVRKVFIDTIPNIMFFSTMKRPSREKQDKK
IFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSAIEGIKYIAETMKSDQESNNAAAEWK
YVAMVMDHILLGVFMLVCIIGTLAVFAGRLIELNQQG
|
|
|
|---|
| 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
|
|
|
|---|
| 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
|
|
|
|---|
| 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
|
|
|
|---|
| BDBM50567435 |
|---|
| n/a |
|---|
| Name | BDBM50567435 |
|---|
| Synonyms: | CHEMBL4872191 |
|---|
| Type | Small organic molecule |
|---|
| Emp. Form. | C69H114N30O17S4 |
|---|
| Mol. Mass. | 1764.094 |
|---|
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r| |
|---|
| Structure | 
|
|---|
Search and Browse
