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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	arecoline
Molecular formula	C8H13NO2
IUPAC name	methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Molecular weight	155.197
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.3
Synonyms	Methylarecaiden ACN-028007 N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester Arecolin NCGC00015075-10 BRD-K88646909-004-05-5 NSC-56321 CAS-300-08-3 SDCCGMLS-0066647.P001 D07EFM Spectrum_000055 EINECS 200-565-5 KBio2_003003 LS-96624 1-Methyl-1,2,5,6-tertrahydro-pyridine-3-carboxylicacid methyl ester methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 4ALN5933BH MLS000028840 API0006567 NCGC00015075-03 arecoline;hydrobromide NCGC00162053-03 BRN 0123045 Prestwick1_000402 CCRIS 7688 SPBio_002263 DivK1c_000810 Tox21_110079 HJJPJSXJAXAIPN-UHFFFAOYSA-N KBioGR_001299 Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate 1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate AB00053580_08 AC1Q43OG N-Methyltetrahydronicotinic acid, methyl ester Arecholin NCGC00015075-06 BDBM46858 NINDS_000810 C10129 SBI-0050038.P003 CHEMBL7303 Spectrum4_000810 DSSTox_RID_76661 WLN: T6N CUTJ A1 CVO1 KBio1_000810 Lopac-A-6134 1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester Methyl N-methyl-1,5,6-tetrahydronicotinate Methylarecaidin ACon1_002372 NCGC00015075-01 NCGC00162053-01 BRD-K88646909-004-06-3 NSC56321 CAS-63-75-2 SMR000058258 SR-01000075307-9 FT-0622470 KBio2_005571 MCULE-7085698770 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate 63-75-2 AB00053580_09 N-Methyl-.delta.-tetrahydronicotinic acid methyl ester Arecaidine methyl ester NCGC00015075-04 Arekolin NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER BSPBio_000324 Prestwick2_000402 CHEBI:2814 Spectrum2_000051 DSSTox_CID_2617 Tox21_110079_1 IDI1_000810 KBioSS_000435 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester Methyl 1,2,5,6-tetrahydro-1-methylnicotinate Methyl N-methyl-1,2,5, 6-tetrahydronicotinate AC1Q5YXA N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester Arecholine NCGC00015075-07 BPBio1_000358 NSC 56321 C8H13NO2 SCHEMBL44065 cid_9301 Spectrum5_001316 DTXSID3022617 ZINC52541469 KBio2_000435 Lopac0_000049 1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate # Methyl N-methyltetrahydronicotinate Methylarecaidine AKOS000520752 NCGC00015075-02 Arecoline base NCGC00162053-02 BRD-K88646909-004-10-5 Prestwick0_000402 CCG-204145 SPBio_000201 DB04365 ST095172 GTPL296 KBio3_002194 MEGxp0_001891 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide 7928AF AC1L1D7O N-Methyl-beta -carboxylic acid methyl ester Arecaline NCGC00015075-05 BBL036229 Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester BSPBio_002974 Prestwick3_000402 Spectrum3_001387 DSSTox_GSID_22617 UNII-4ALN5933BH InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H L000795 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester Methyl 1,5,6-tetrahydro-1-methylnicotinate 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester Methyl N-methyl-1,2,5,6-tetrahydronicotinate [ Show all ]
Inchi Key	HJJPJSXJAXAIPN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
PubChem CID	2230
ChEMBL	CHEMBL7303
IUPHAR	296
BindingDB	46858
DrugBank	DB04365
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
EC50	3200.0 nM	PMID7783150	BindingDB,ChEMBL
EC50	5603.0 nM	PMID9873644	BindingDB,ChEMBL
IC50	115.0 nM	PMID11597415	BindingDB,ChEMBL
IC50	545.0 nM	PMID1433209	BindingDB,ChEMBL
IC50	65000.0 nM	PMID9435896	BindingDB,ChEMBL
IC50	115500.0 nM	PMID11597415	BindingDB,ChEMBL
IC50	145000.0 nM	PMID9438027	BindingDB,ChEMBL
Inhibition	13.0 %	PMID9622546, PMID10891110	ChEMBL
Ki	4.1 nM	PMID1704434	PDSP,BindingDB
Ki	14.0 nM	PMID10891110	BindingDB,ChEMBL
Ki	29.0 nM	PMID12747793	PDSP
Ki	1995.26 nM	PMID9224827	IUPHAR
Ki	29000.0 nM	PMID12747793	BindingDB,ChEMBL
Ki	29512.1 nM	PMID18182302	ChEMBL
Max	95.0 %	PMID1433209	ChEMBL
Max PI	25.0 %	PMID9873644	ChEMBL
Max PI	51.0 %	PMID9873644	ChEMBL
Ratio	165.0 -	PMID9435896	ChEMBL
Ratio	1001.62 -	PMID11597415	ChEMBL

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