| Reaction Details |
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 | Report a problem with these data |
| Target | Neuronal acetylcholine receptor; alpha2/beta4 |
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| Ligand | BDBM50567433 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2103214 (CHEMBL4811717) |
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| IC50 | >10000±n/a nM |
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| 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 |
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| More Info.: | Get all data from this article, Assay Method |
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| Neuronal acetylcholine receptor; alpha2/beta4 |
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| Name: | Neuronal acetylcholine receptor; alpha2/beta4 |
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| Synonyms: | Neuronal acetylcholine receptor protein alpha-2 subunit/subunit beta-4 | Neuronal acetylcholine receptor subunit alpha-2/beta-4 |
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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 2150172 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Neuronal acetylcholine receptor subunit beta-4 |
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| Synonyms: | ACHB4_HUMAN | CHRNB4 | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 |
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| Type: | Enzyme Catalytic Domain |
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| Mol. Mass.: | 56388.51 |
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| Organism: | Homo sapiens (Human) |
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| Description: | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 0 HUMAN::P30926 |
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| Residue: | 498 |
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| Sequence: | MRRAPSLVLFFLVALCGRGNCRVANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIKLQL
SLAQLISVNEREQIMTTNVWLKQEWTDYRLTWNSSRYEGVNILRIPAKRIWLPDIVLYNN
ADGTYEVSVYTNLIVRSNGSVLWLPPAIYKSACKIEVKYFPFDQQNCTLKFRSWTYDHTE
IDMVLMTPTASMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLI
IPCVLTTLLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDVPLIGKYLM
FTMVLVTFSIVTSVCVLNVHHRSPSTHTMAPWVKRCFLHKLPTFLFMKRPGPDSSPARAF
PPSKSCVTKPEATATSTSPSNFYGNSMYFVNPASAASKSPAGSTPVAIPRDFWLRSSGRF
RQDVQEALEGVSFIAQHMKNDDEDQSVVEDWKYVAMVVDRLFLWVFMFVCVLGTVGLFLP
PLFQTHAASEGPYAAQRD
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| Component 2 |
| Name: | Neuronal acetylcholine receptor subunit alpha-2 |
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| Synonyms: | ACHA2_HUMAN | CHRNA2 | Neuronal acetylcholine receptor; alpha2/beta2 |
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| Type: | Enzyme Catalytic Domain |
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| Mol. Mass.: | 59759.69 |
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| Organism: | Homo sapiens (Human) |
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| Description: | Cholinergic, Nicotinic Alpha2Beta2 0 HUMAN::Q15822 |
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| Residue: | 529 |
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| Sequence: | MGPSCPVFLSFTKLSLWWLLLTPAGGEEAKRPPPRAPGDPLSSPSPTALPQGGSHTETED
RLFKHLFRGYNRWARPVPNTSDVVIVRFGLSIAQLIDVDEKNQMMTTNVWLKQEWSDYKL
RWNPTDFGNITSLRVPSEMIWIPDIVLYNNADGEFAVTHMTKAHLFSTGTVHWVPPAIYK
SSCSIDVTFFPFDQQNCKMKFGSWTYDKAKIDLEQMEQTVDLKDYWESGEWAIVNATGTY
NSKKYDCCAEIYPDVTYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSDCGEKITLC
ISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPSTH
TMPHWVRGALLGCVPRWLLMNRPPPPVELCHPLRLKLSPSYHWLESNVDAEEREVVVEEE
DRWACAGHVAPSVGTLCSHGHLHSGASGPKAEALLQEGELLLSPHMQKALEGVHYIADHL
RSEDADSSVKEDWKYVAMVIDRIFLWLFIIVCFLGTIGLFLPPFLAGMI
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| BDBM50567433 |
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| n/a |
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| Name | BDBM50567433 |
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| Synonyms: | CHEMBL4869892 |
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| Type | Small organic molecule |
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| Emp. Form. | C68H103N23O21S4 |
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| Mol. Mass. | 1706.947 |
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| SMILES | [H][C@]1(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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)C(C)C)[C@@H](C)CC |r| |
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| Structure | 
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