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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 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	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	Methoctramine free base NCGC00015626-01 UNII-NVJ76B897D D06UXW N,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamine NCGC00015626-04 BDBM50064176 L000857 LS-187525 n,n'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine NVJ76B897D N,N''''-Bis-[6-(2-methoxy-benzylamino)-hexyl]-octane-1,8-diamine NCGC00015626-02 ZINC3921860 AC1L1HFG GTPL327 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 [ 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
Kd	141.25 nM	PMID9784091	ChEMBL
Ki	49.8 nM	PMID11708906	BindingDB,ChEMBL
Ki	49.84 nM	PMID7805774	PDSP
Ki	50.1187 - 251.189 nM	PMID8759038, PMID9029489, PMID1994002, PMID9113359	IUPHAR
Ki	50.1187 nM	PMID1994002, PMID8016895	PDSP
Ki	50.12 nM	PMID1994002	BindingDB
Ki	83.18 nM	PMID17276075	ChEMBL
Ki	150.0 nM	PMID2385234	PDSP,BindingDB
Ki	310.0 nM	PMID1704434	PDSP,BindingDB

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