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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Muscarinic acetylcholine receptor M1
Species	Homo sapiens (Human)
Gene	CHRM1
Synonym	cholinergic receptor cholinergic receptor, muscarinic 1 cholinergic receptor, muscarinic 1, CNS Chrm-1 M1 receptor M1R M1 muscarinic acetylcholine receptor [ Show all ]
Disease	Functional bowel syndrome; Irritable bowel syndrome Glaucoma Peptic ulcer Parkinsonism; Extrapyramidal disorders secondary to neuroleptic drug therapy Visceral spasms Parkinson's disease; Dystonia Parkinson's disease Neurological disease Neuropathic pain Overactive bladder disorder Excessive sweating; Stomach ulcer Cognitive disorders Chronic obstructive pulmonary disease Schizophrenia Schizophrenia; Dementia Schizophrenia; Schizoaffective disorders Unspecified Urinary incontinence Anesthesia Alzheimer disease Abdominal stomach pain; Irritable bowel syndrome [ Show all ]
Length	460
Amino acid sequence	MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProt	P11229
Protein Data Bank	5cxv
GPCR-HGmod model	P11229
3D structure model	This structure is from PDB ID 5cxv.
BioLiP	BL0339262, BL0339261, BL0339263
Therapeutic Target Database	T28893
ChEMBL	CHEMBL216
IUPHAR	13
DrugBank	BE0000092

Ligand

Name	AC-42
Molecular formula	C20H31NO
IUPAC name	4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
Molecular weight	301.474
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	5.2
Synonyms	gamma-(4-Butylpiperidino)-2'-methylbutyrophenone AC42 NCGC00485453-01 4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one BDBM50326219 D00REH GTPL289 AKOS030284249 SCHEMBL4504348 4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one D0T2RY L019209 4-(4-butylpiperdin-1-yl)-1-(2-methylphenyl)butan-1-one ANTKBACNWQHQJE-UHFFFAOYSA-N CHEMBL1242950 ZINC2022527 4-n-Butyl-1-[4-(2-methylphenyl)-4-oxo-1-butyl]piperidine [ Show all ]
Inchi Key	ANTKBACNWQHQJE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
PubChem CID	9948320
ChEMBL	CHEMBL1242950
IUPHAR	289
BindingDB	50326219
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	150.0 nM	PMID20684563	BindingDB,ChEMBL
EC50	210.0 nM	PMID22329602	BindingDB
EC50	450.0 nM	PMID22329602	BindingDB
EC50	720.0 nM	PMID22329602	BindingDB
EC50	740.0 nM	PMID22329602	BindingDB
Emax	87.0 %	PMID20684563	ChEMBL
Ki	630.957 nM	PMID16207821	IUPHAR
Ki	891.25 nM	PMID22329602	BindingDB
Ki	>1000.0 nM	PMID20684563	BindingDB
Ki	1000.0 nM	PMID20684563	ChEMBL
Ki	1737.8 nM	PMID22329602	BindingDB

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