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 M3
Species	Rattus norvegicus (Rat)
Gene	Chrm3
Synonym	M3R M3 receptor HM4 Chrm-3 cholinergic receptor, muscarinic 3, cardiac cholinergic receptor, muscarinic 3 cholinergic receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	589
Amino acid sequence	MTLHSNSTTSPLFPNISSSWVHSPSEAGLPLGTVTQLGSYNISQETGNFSSNDTSSDPLGGHTIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAEAENFVHPTGSSRSCSSYELQQQGVKRSSRRKYGRCHFWFTTKSWKPSAEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSSILNSTKLPSSDNLQVSNEDLGTVDVERNAHKLQAQKSMGDGDNCQKDFTKLPIQLESAVDTGKTSDTNSSADKTTATLPLSFKEATLAKRFALKTRSQITKRKRMSLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLCQCDKRKRRKQQYQQRQSVIFHKRVPEQAL
UniProt	P08483
Protein Data Bank	4daj, 4u14, 4u15, 4u16, 5zhp
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 4daj.
BioLiP	BL0433837, BL0433838,BL0433839, BL0300355,BL0300356, BL0300353,BL0300354, BL0223908,BL0223909,BL0223910,, BL0300352
Therapeutic Target Database	N/A
ChEMBL	CHEMBL320
IUPHAR	15
DrugBank	N/A

Ligand

Name	4-Diphenylacetoxy-1,1-dimethylpiperidinium
Molecular formula	C21H26NO2+
IUPAC name	(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate
Molecular weight	324.444
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.0
Synonyms	Lopac-D-104 NCGC00024611-01 4-(2,2-diphenylacetoxy)-1,1-dimethylpiperidinium 81405-11-0 CTK3E9884 N,N-dimethyl-4-(diphenylacetoxy)piperidinium SCHEMBL2730650 (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-di(phenyl)acetate 4-DAMP(1+) Acetic acid 4-[(4-acetoxy-phenyl)-pyridin-2-yl-methyl]-phenyl ester CCG-204500 GTPL307 NCGC00015304-03 1952-15-4 (iodide) 4-[(diphenylacetyl)oxy]-1,1-dimethylpiperidinium CHEMBL168067 Lopac0_000407 NCGC00024611-02 4-(Diphenylacetoxy)-1,1-dimethylpiperidinium AC1L1C4C BDBM50176065 D0A2KT NCGC00015304-01 Tocris-0482 (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate 4-Diphenylacetoxy-1,1-dimethyl-piperidinium; iodide CHEBI:73467 L023947 NCGC00015304-04 CHEMBL76897 LS-177624 NCGC00163244-01 4-Damp methobromide AC1Q60WY C21H26NO2 DTXSID70231086 NCGC00015304-02 ZINC2555356 [ Show all ]
Inchi Key	HYJRTXSYDAFGJK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
PubChem CID	1734
ChEMBL	CHEMBL168067
IUPHAR	307
BindingDB	50176065
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.59 nM	PMID2250662	BindingDB
Ki	0.630957 nM	PMID1325587	IUPHAR
Ki	1.0 nM	PMID2188581	BindingDB
Ki	1.1 nM	N/A	BindingDB
Ki	2.4 nM	PMID11303063	BindingDB
Ki	3.6 nM	PMID2385234	BindingDB

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