Reaction Details Report a problem with these data
Target
Muscarinic acetylcholine receptor M3
Ligand
BDBM50595414
Substrate
n/a
Meas. Tech.
ChEMBL_2216667 (CHEMBL5129799)
Ki
4.0±n/a nM
Citation
 Carzaniga, L; Linney, ID; Rizzi, A; Delcanale, M; Schmidt, W; Knight, CK; Pastore, F; Miglietta, D; Carnini, C; Cesari, N; Riccardi, B; Mileo, V; Venturi, L; Moretti, E; Blackaby, WP; Patacchini, R; Accetta, A; Biagetti, M; Bassani, F; Tondelli, M; Murgo, A; Battipaglia, L; Villetti, G; Puccini, P; Catinella, S; Civelli, M; Rancati, F Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and ? J Med Chem 65:10233-10250 (2022) [PubMed]  Article 
Target
Name:
Muscarinic acetylcholine receptor M3
Synonyms:
ACM3_HUMAN | CHRM3 | Cholinergic, muscarinic M3 | Muscarinic Receptors M3 | Muscarinic receptor M3 | RecName: Full=Muscarinic acetylcholine receptor M3
Type:
Enzyme
Mol. Mass.:
66151.03
Organism:
Homo sapiens (Human)
Description:
P20309
Residue:
590
Sequence:
MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL
  
Inhibitor
Name:
BDBM50595414
Synonyms:
CHEMBL5187593
Type:
Small organic molecule
Emp. Form.:
C26H27N3O5S
Mol. Mass.:
493.575
SMILES:
OC(=O)c1csc(COc2cccc(c2)[C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)n1 |r,wU:15.16,wD:20.20,THB:19:20:23.24:26.27,(-9.91,-2.65,;-8.38,-2.49,;-7.48,-3.73,;-7.76,-1.08,;-8.53,.25,;-7.5,1.4,;-6.09,.77,;-4.76,1.54,;-3.42,.77,;-2.09,1.54,;-2.09,3.08,;-.75,3.85,;.58,3.08,;.58,1.54,;-.75,.77,;1.91,.77,;3.25,1.54,;4.58,.77,;4.58,-.77,;5.91,1.54,;7.25,.77,;7.25,-.77,;8.58,-1.54,;7.87,-.31,;9.29,.31,;8.58,1.54,;9.91,.77,;9.91,-.77,;1.91,-.77,;3.25,-1.54,;3.25,-3.08,;1.91,-3.85,;.58,-3.08,;.58,-1.54,;-6.25,-.76,)|
Structure:
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