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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Neuronal acetylcholine receptor subunit alpha-3/beta-4 | ||
| Ligand | BDBM50366779 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_39943 (CHEMBL653226) | ||
| IC50 | 2600±n/a nM | ||
| Citation |  Bergmeier, SC; Ismail, KA; Arason, KM; McKay, S; Bryant, DL; McKay, DB Structure activity studies of ring E analogues of methyllycaconitine. Part 2: Synthesis of antagonists to the alpha3beta4* nicotinic acetylcholine receptors through modifications to the ester. Bioorg Med Chem Lett14:3739-42 (2004) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Neuronal acetylcholine receptor subunit alpha-3/beta-4 | |||
| Name: | Neuronal acetylcholine receptor subunit alpha-3/beta-4 | ||
| Synonyms: | Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit | Neuronal acetylcholine receptor; alpha3/beta4 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 1970247 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Neuronal acetylcholine receptor subunit beta-4 | ||
| 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 | ||
| Type: | Enzyme Catalytic Domain | ||
| Mol. Mass.: | 56388.51 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 0 HUMAN::P30926 | ||
| Residue: | 498 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Neuronal acetylcholine receptor subunit alpha-3 | ||
| Synonyms: | ACHA3_HUMAN | CHRNA3 | Cholinergic, Nicotinic Alpha3Beta2 | Cholinergic, Nicotinic Alpha3Beta4 | Cholinergic, Nicotinic Alpha3Beta4x | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | NACHRA3 | Neuronal acetylcholine receptor protein alpha-3 subunit | Neuronal acetylcholine receptor subunit alpha-3 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | nicotinic central | ||
| Type: | Enzyme Catalytic Domain | ||
| Mol. Mass.: | 57479.03 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | Cholinergic, Nicotinic Alpha3Beta2 0 HUMAN::P32297 | ||
| Residue: | 505 | ||
| Sequence: |
| ||
| BDBM50366779 | |||
| n/a | |||
| Name | BDBM50366779 | ||
| Synonyms: | METHYLLYCACONITINE | ||
| Type | Small organic molecule | ||
| Emp. Form. | C37H50N2O10 | ||
| Mol. Mass. | 682.8003 | ||
| SMILES | CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)| | ||
| Structure | 
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