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GLASS

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GPCR

Name	Muscarinic acetylcholine receptor M4
Species	Homo sapiens (Human)
Gene	CHRM4
Synonym	HM3 M4 receptor cholinergic receptor Chrm-4 cholinergic receptor, muscarinic 4
Disease	Produce mydriasis and cycloplegia for diagnostic purposes Hypertension Irritable bowel syndrome Moderate and severe psychomotor agitation Mydriasis diagnosis Nausea; Vomiting; Emesis Organophosphate poisoning Overactive bladder disorder; Spasm Parkinson's disease Urinary retention Peptic ulcer Peptic ulcer disease; Irritable bowel syndrome; Pancreatitis; Gastritis Solid tumours Peptic ulcer; Gastrointestinal disease Peptic ulcer; Uveitis Glaucoma Gastrointestinal disease Bronchodilator Poison intoxication Chronic obstructive pulmonary disease Cough Central and peripheral nervous diseases Depression Alzheimer disease Dysuria; Urgency; Nocturia; Suprapubic pain Gastric motility disorder; Spasm Acquired nystagmus [ Show all ]
Length	479
Amino acid sequence	MANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPASRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
UniProt	P08173
Protein Data Bank	5dsg
GPCR-HGmod model	P08173
3D structure model	This structure is from PDB ID 5dsg.
BioLiP	BL0339919,BL0339921, BL0339920
Therapeutic Target Database	T20709, T50918
ChEMBL	CHEMBL1821
IUPHAR	16
DrugBank	BE0000405

Ligand

Name	Methoctramine
Molecular formula	C36H62N4O2
IUPAC name	N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
Molecular weight	582.918
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	6.8
Synonyms	N,N'-bis[6-[(2-Methoxyphenyl)methylamino]hexyl]octane-1,8-diamine NCGC00162283-01 CCG-204944 Lopac-M-105 N1,N8-bis(6-(2-methoxybenzylamino)hexyl)octane-1,8-diamine SCHEMBL11982296 3967-44-0 CHEMBL27673 N,N'-Bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-1,8-octanediamine NCGC00015626-03 AC1Q57PA J257.584A N,N'-Bis[6-[[(2-methoxyphenyl)methyl]amino]hexyl]-1,8-octanediamine NCGC00162283-02 1,8-Octanediamine, N1,N8-bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)- CHEBI:73339 Lopac0_000862 Methoctramine free base NCGC00015626-01 UNII-NVJ76B897D D06UXW N,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamine NCGC00015626-04 BDBM50064176 L000857 n,n'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine NVJ76B897D LS-187525 N,N''''-Bis-[6-(2-methoxy-benzylamino)-hexyl]-octane-1,8-diamine NCGC00015626-02 ZINC3921860 AC1L1HFG GTPL327 [ Show all ]
Inchi Key	RPMBYDYUVKEZJA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
PubChem CID	4108
ChEMBL	CHEMBL27673
IUPHAR	327
BindingDB	50064176
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	31.62 nM	PMID1994002	BindingDB
Ki	31.6228 nM	PMID1994002, PMID8016895	PDSP
Ki	31.6228 - 251.189 nM	PMID8759038, PMID2704370, PMID1994002, PMID9113359	IUPHAR
Ki	37.97 nM	PMID7805774	PDSP,BindingDB
Ki	38.0 nM	PMID11708906	BindingDB,ChEMBL
Ki	66.06 nM	PMID9834968	BindingDB
Ki	72.44 nM	PMID9834968	BindingDB
Ki	107.15 nM	PMID17276075	ChEMBL
pKb	6.45 -	PMID17276075	ChEMBL

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