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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 M2
Species	Homo sapiens (Human)
Gene	CHRM2
Synonym	cholinergic receptor AChR M2 M2 muscarinic acetylcholine receptor M2 receptor Chrm-2 cholinergic receptor, muscarinic 2, cardiac cholinergic receptor, muscarinic 2 [ Show all ]
Disease	Urinary incontinence Heart failure Nausea; Addiction Parkinson's disease Peptic ulcer Stabilize muscle contractions Unspecified Cardiovascular disorder Asthma Alzheimer disease [ Show all ]
Length	466
Amino acid sequence	MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQDPVSPSLVQGRIVKPNNNNMPSSDDGLEHNKIQNGKAPRDPVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIRIGTKTPKSDSCTPTNTTVEVVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	P08172
Protein Data Bank	5zkc, 4mqs, 4mqt, 5yc8, 5zk3, 5zkb, 5zk8
GPCR-HGmod model	P08172
3D structure model	This structure is from PDB ID 5zkc.
BioLiP	BL0433341, BL0433216, BL0263147, BL0263146, BL0263145, BL0433339, BL0433340, BL0433338
Therapeutic Target Database	T46185
ChEMBL	CHEMBL211
IUPHAR	14
DrugBank	BE0000560

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	UNII-9ORI6L73CJ 3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole AC1L1TYQ C-33119 D06330 KS-00000EZ0 NNC-11-0232 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 Lumeron Pyridine,3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl- SCHEMBL121046 3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine ANW-72030 CHEMBL21536 JOLJIIDDOBNFHW-UHFFFAOYSA-N LY246708 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 L000694 Pyridine, 3-(4-(hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl- 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 LY 246708 ST24041615 3-(4-hexyloxy-1 ,2,5-thiadiazol-3-yl)-1 ,2,5,6-tetrahydro-1-methyl-pyridine 9ORI6L73CJ BDBM50003359 CTK4B7643 KB-233575 MolPort-023-334-334 5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine; oxalic acid ACMC-20aga8 C14H23N3OS DTXSID60157286 LS-131633 Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl- SB18821 ZINC1532358 3-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine AKOS016007489 Hexyloxy-TZTP LY-246708 [ 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	65.0 %	PMID13678406	ChEMBL
EC50	121.0 nM	PMID26299349	BindingDB,ChEMBL
EC50	398.0 nM	PMID10354408	BindingDB,ChEMBL
Efficacy	83.5 %	PMID26299349	ChEMBL
Emax	9.0 %	PMID20684563	ChEMBL
IC50	12.59 nM	PMID13678406	ChEMBL
IC50	13.0 nM	PMID13678406	BindingDB
Ki	8.1 nM	PMID25275964	BindingDB
Ki	8.128 nM	PMID25275964	ChEMBL
Ki	11.75 nM	PMID18182302	ChEMBL
Ki	39.8107 - 125.893 nM	PMID9884068, PMID10323594	IUPHAR
Ki	50.12 nM	PMID17149881, PMID13678406	ChEMBL
Ki	120.0 nM	PMID20684563	BindingDB,ChEMBL
Ki	125.89 nM	PMID9884068	BindingDB
Ki	125.893 nM	PMID9884068	PDSP
Max	82.0 %	PMID10354408	ChEMBL

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