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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	UNII-JO67EL43YO
Molecular formula	C14H18ClN2O2+
IUPAC name	4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium
Molecular weight	281.76
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	2.7
Synonyms	(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium cation CHEMBL74300 NCGC00015261-02 ZINC2041362 4-((3-chlorophenyl)carbamoyloxy)-N,N,N-trimethylbut-2-yn-1-aminium chloride Ammonium, (4-hydroxy-2-butynyl)trimethyl-, m-chlorocarbanilate (ester) Lopac-C-7041 NCGC00162115-01 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium N,N,N-Trimethyl-4-[N-(3-chlorophenyl)aminocarbonyloxy]-2-butyn-1-aminium Pyrrolidinium, 1-((3S)-3-cycloh2-butyn-1-aminium, 4-((((3-chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl- (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium ion 7614-29-1 DTXSID70226997 NCGC00015261-03 [4-(3-Chloro-phenylcarbamoyloxy)-but-2-ynyl]-trimethyl-ammonium; chloride 4-(3-chlorophenylcarbamoyloxy)-N,N,N-trimethylbut-2-yn-1-aminium BDBM50006584 Lopac0_000277 NCGC00162115-02 (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium 4-[N-(3-chlorophenyl)carbamoyloxy]-2-butynyltrimethylammonium chloride CHEMBL40554 NCGC00015261-01 (McN-A-343) [4-(3-Chloro-phenylcarbamoyloxy)-but-2-ynyl]-trimethyl-ammonium; chloride AC1L1H8K JO67EL43YO NCGC00015261-04 [4-(3-Chloro-phenylcarbamoyloxy)-but-2-ynyl]-trimethyl-ammonium; chloride (McN-A-343) 4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium CCG-204372 LS-187102 NCGC00163255-01 [ Show all ]
Inchi Key	DDKOMKXCUXCQBS-UHFFFAOYSA-O
Inchi ID	InChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1
PubChem CID	4022
ChEMBL	CHEMBL40554
IUPHAR	N/A
BindingDB	50006584
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	3500.0 nM	N/A	BindingDB
IC50	4000.0 nM	N/A	BindingDB
IC50	7240.0 nM	N/A	BindingDB
KA	8.75 uM	PMID1379640	ChEMBL
Ki	8.2 nM	PMID1704434	BindingDB
Ki	1949.84 nM	PMID19896386, PMID18543900	BindingDB,ChEMBL
Ki	1950.0 nM	PMID24980056	BindingDB

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