Reaction Details | |||
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Target | Neuronal acetylcholine receptor subunit alpha-4/beta-2 | ||
Ligand | BDBM50419802 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_804324 (CHEMBL1954620) | ||
IC50 | 4466.84±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: |
| ||
BDBM50419802 | |||
n/a | |||
Name | BDBM50419802 | ||
Synonyms: | CHEMBL1949684 | ||
Type | Small organic molecule | ||
Emp. Form. | C26H30N2O4 | ||
Mol. Mass. | 434.5274 | ||
SMILES | CCN1CCCC(COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 |(-5.06,-6,;-6.39,-5.23,;-6.39,-3.69,;-7.72,-2.93,;-7.72,-1.39,;-6.39,-.61,;-5.06,-1.39,;-3.73,-.62,;-2.39,-1.39,;-1.06,-.63,;-1.05,.91,;.27,-1.4,;.27,-2.94,;1.6,-3.72,;2.93,-2.95,;2.93,-1.4,;1.6,-.64,;1.61,.89,;.36,1.79,;-1.18,1.8,;.83,3.25,;2.36,3.25,;3.11,4.6,;4.65,4.62,;5.43,3.3,;6.97,3.33,;7.72,4.67,;6.92,6,;5.38,5.97,;2.84,1.79,;4.3,1.32,;-5.06,-2.93,)| | ||
Structure |