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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Neuronal acetylcholine receptor subunit alpha-4/beta-2 | ||
| Ligand | BDBM50419792 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_804324 (CHEMBL1954620) | ||
| IC50 | 1698.24±n/a nM | ||
| Citation |  Henderson, BJ; Orac, CM; Maciagiewicz, I; Bergmeier, SC; McKay, DB 3D-QSAR and 3D-QSSR models of negative allosteric modulators facilitate the design of a novel selective antagonist of humana4ß2 neuronal nicotinic acetylcholine receptors. Bioorg Med Chem Lett22:1797-813 (2012) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Neuronal acetylcholine receptor subunit alpha-4/beta-2 | |||
| Name: | Neuronal acetylcholine receptor subunit alpha-4/beta-2 | ||
| Synonyms: | Neuronal acetylcholine receptor Alpha-4/Beta-2 | Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit | Neuronal acetylcholine receptor; alpha4/beta2 | nAChR subtypes alpha4 beta2 | ||
| Type: | Protein | ||
| Mol. Mass.: | n/a | ||
| Description: | n/a | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Neuronal acetylcholine receptor subunit alpha-4 | ||
| Synonyms: | ACHA4_HUMAN | CHRNA4 | CHRNA4 protein | NACRA4 | Neuronal acetylcholine receptor protein alpha-4 subunit | Neuronal acetylcholine receptor subunit alpha 4 beta 2 | Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | ||
| Type: | n/a | ||
| Mol. Mass.: | 69963.49 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | NACHRA4 | ||
| Residue: | 627 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Neuronal acetylcholine receptor subunit beta-2 | ||
| Synonyms: | ACHB2_HUMAN | CHRNB2 | Neuronal acetylcholine receptor protein beta-2 subunit | Nicotinic acetylcholine receptor alpha3/beta2/alpha5 | ||
| Type: | Protein | ||
| Mol. Mass.: | 57020.50 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P17787 | ||
| Residue: | 502 | ||
| Sequence: |
| ||
| BDBM50419792 | |||
| n/a | |||
| Name | BDBM50419792 | ||
| Synonyms: | CHEMBL1950609 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H34N2O5 | ||
| Mol. Mass. | 478.58 | ||
| SMILES | Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCOc2ccccc2)C1 |(4.97,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;.65,-3.32,;1.99,-4.09,;1.98,-5.63,;3.31,-6.4,;4.65,-5.63,;4.64,-4.08,;3.31,-3.32,;-3.35,-1.02,)| | ||
| Structure | 
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