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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	XANOMELINE
Molecular formula	C14H23N3OS
IUPAC name	3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Molecular weight	281.418
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.3
Synonyms	L000694 Pyridine, 3-(4-(hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl- VP14766 (3-O-hexyloxy)-TZTP 5-(4-HEXYLOXY-[1,2,5]THIADIAZOL-3-YL)-1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDINE AC1Q4YKY C11767 DS-15663 LY 246708 RT-024475 Xanomeline [USAN:INN] 3-(3-O-hexyl-1,2,5-thiadiazol-4-yl)-1,2,5,6-tetrahydro-1-methylpyridine 5-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine, AldrichCPR AK-57746 CHEBI:10056 GTPL57 MolPort-023-334-334 ST24041615 3-(4-hexyloxy-1 ,2,5-thiadiazol-3-yl)-1 ,2,5,6-tetrahydro-1-methyl-pyridine 9ORI6L73CJ BDBM50003359 CTK4B7643 KB-233575 LS-131633 Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl- 5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine; oxalic acid ACMC-20aga8 C14H23N3OS DTXSID60157286 LY-246708 SB18821 ZINC1532358 3-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine AKOS016007489 Hexyloxy-TZTP NNC-11-0232 UNII-9ORI6L73CJ 3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole AC1L1TYQ C-33119 D06330 KS-00000EZ0 Lumeron Pyridine,3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl- Xanomeline (USAN) 131986-45-3 5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine AJ-26769 CC-20740 FT-0602214 LY246708 SCHEMBL121046 3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine ANW-72030 CHEMBL21536 JOLJIIDDOBNFHW-UHFFFAOYSA-N [ Show all ]
Inchi Key	JOLJIIDDOBNFHW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
PubChem CID	60809
ChEMBL	CHEMBL21536
IUPHAR	57
BindingDB	50003359
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	770.0 %	PMID13678406	ChEMBL
EC50	1.6 nM	PMID20684563	BindingDB,ChEMBL
EC50	10.0 nM	PMID13678406	ChEMBL
EC50	13.0 nM	PMID25275964	BindingDB
EC50	13.18 nM	PMID25275964	ChEMBL
EC50	15.85 nM	PMID25275964	ChEMBL
EC50	16.0 nM	PMID25275964	BindingDB
EC50	57.0 nM	PMID11741475	BindingDB
EC50	57.0 nM	PMID11741475	ChEMBL
EC50	67.0 nM	PMID26299349	BindingDB
EC50	67.3 nM	PMID26299349	ChEMBL
EC50	134.5 nM	PMID10354408	ChEMBL
EC50	135.0 nM	PMID10354408	BindingDB
EC50	158.49 nM	PMID17149881	ChEMBL
EC50	200.0 nM	PMID9464368	BindingDB,ChEMBL
EC50	316.23 nM	PMID17149881	ChEMBL
EC50	2600.0 nM	PMID11741475	BindingDB,ChEMBL
EC50	16218.0 nM	PMID25275964	BindingDB
EC50	16218.1 nM	PMID25275964	ChEMBL
Efficacy	59.2 %	PMID26299349	ChEMBL
Emax	54.0 %	PMID25275964	ChEMBL
Emax	77.0 %	PMID25275964	ChEMBL
Emax	89.0 %	PMID20684563	ChEMBL
Emax	95.0 %	PMID25275964	ChEMBL
IC50	0.008 nM	PMID1433209	BindingDB,ChEMBL
IC50	18.0 nM	PMID17977730	BindingDB
IC50	18.2 nM	PMID17977730	ChEMBL
IC50	28.84 nM	PMID17977730	ChEMBL
IC50	29.0 nM	PMID17977730	BindingDB
IC50	81.0 nM	PMID17977730	BindingDB
IC50	81.28 nM	PMID17977730	ChEMBL
IC50	954.99 nM	PMID17977730	ChEMBL
IC50	955.0 nM	PMID17977730	BindingDB
IC50	2398.83 nM	PMID17977730	ChEMBL
IC50	2399.0 nM	PMID17977730	BindingDB
IC50	4897.79 nM	PMID17977730	ChEMBL
IC50	4898.0 nM	PMID17977730	BindingDB
Ki	7.9 nM	PMID25275964	BindingDB
Ki	7.943 nM	PMID25275964, PMID18182302	ChEMBL
Ki	12.5893 - 199.526 nM	PMID9884068, PMID9614217, PMID10323594, PMID16675658	IUPHAR
Ki	42.0 nM	PMID10450949	BindingDB,ChEMBL
Ki	79.43 nM	PMID9884068	BindingDB
Ki	79.4328 nM	PMID9884068	PDSP
Ki	82.0 nM	PMID11741475	BindingDB,ChEMBL
Ki	158.49 nM	PMID17149881, PMID13678406	ChEMBL
Ki	2.51189e+14 nM	PMID17149881	ChEMBL
logKd	4.94 -	PMID20158205	ChEMBL
logKd	7.4 -	PMID20158205	ChEMBL
Max	65.6 %	PMID10354408	ChEMBL
Max	94.0 %	PMID1433209	ChEMBL
Max PI	63.0 %	PMID9873644	ChEMBL
PI	79.0 %	PMID10450949	ChEMBL
PI metabolism	47.0 %	PMID11741475	ChEMBL
Smax	31.0 %	PMID17149881	ChEMBL
Smax	71.0 %	PMID17149881	ChEMBL
Smax	86.0 %	PMID17149881	ChEMBL
Smax	150.0 %	PMID11741475	ChEMBL
Smax	180.0 %	PMID11741475	ChEMBL
Stimulation	70.0 %	Bioorg. Med. Chem. Lett., (1994) 4:18:2205	ChEMBL