Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	Glycopyrronium
Molecular formula	C19H28NO3+
IUPAC name	(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Molecular weight	318.437
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.1
Synonyms	AD-237 Bromure de ritropirronium D0M0AM Glycopyrronium (USAN) NCGC00179456-02 Prestwick3_000746 Qbrexza® (glycopyrronium cloth) SCHEMBL133002 1,1-Dimethyl-3-hydroxypyrrolidinium bromide .alpha.-cyclopentylmandelate AB00513912 BDBM50417445 G00010-Watson-Int L001045 NSC251252 Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, .alpha.-cyclopentylmandelate Robanul (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate Tovanor Breezhaler 2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester 3-Hydroxy-1,1-dimethylpyrrolidinium bromide-.alpha.-cyclopentylmandelate AC1L1G28 BRD-A81233518-004-07-0 Cuvposa Glycopyrroni bromidum MRF-0000310 Prestwick1_000746 Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl- Salt*) (1,1-dimethylpyrrolidin-1-ium-3-yl)2-cyclopentyl-2-hydroxy-2-phenylacetate 740028-90-4 AHR-504 BSPBio_000732 D10938 Glycopyrronium bromide (JAN/INN) NSC250836 PT-001 Ritropirronium bromide (1,1-Dimethyl-2,3,4,5-tetrahydropyrrol-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide Seebri Neohaler 1-Methyl-3-pyrrolidinyl .alpha.-phenylcyclopentaneglycolate methobromide AB00513912-08 Beta-1-Methyl-3-pyrrolidyl-alpha-cyclopentylmandelate methobromide CHEMBL1201335 Glycopyrrolate (USP) Mandelic acid, .alpha.-cyclopentyl-, ester with 3-hydroxy-1,1-dimethylpyrrolidinium bromide NVA 237 Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, alpha-cyclopentylmandelate Robinal (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate ZLA0012 3-(erythro-2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidiniumbromid 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium AC1Q60WT Bromure de ritropirronio D0IL1B NCGC00179456-01 Prestwick2_000746 Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide SBI-0206947.P001 .beta.-1-Methyl-3-pyrrolidyl-.alpha.-cyclopentylmandelate methobromide ANGKOCUUWGHLCE-UHFFFAOYSA-N CHEBI:94449 DTXSID2048165 GTPL7459 NSC251251 Pyrrolidinium, 3-((cyclopentylhydroxyphenylacetyl)oxy)-1,1-dimethyl-, bromide Ritropirronium bromide [INN] (1,1-Dimethyl-2,3,4,5-tetrahydropyrrol-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide Glycopyrronium bromide SPBio_002671 13283-82-4 AB00513912_10 BPBio1_000806 CTK0F4931 Glycopyrrolate [USAN] MCD-386/glycopyrrolate Prestwick0_000746 Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, alpha-cyclopentylmandelate (8CI) Robinul (TN) (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide zlchem 10 3-Hydroxy-1,1-dimethylpyrrolidinium bromide .alpha.-cyclopentylmandelate [ Show all ]
Inchi Key	ANGKOCUUWGHLCE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
PubChem CID	3494
ChEMBL	CHEMBL1201335
IUPHAR	7459
BindingDB	50417445
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.158 nM	PMID22047691	BindingDB
IC50	0.1585 nM	PMID22047691	ChEMBL
IC50	0.501 nM	PMID21036043	BindingDB
IC50	0.501 nM	PMID21036043	IUPHAR

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417