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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	Oxotremorine
Molecular formula	C12H18N2O
IUPAC name	1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
Molecular weight	206.289
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	0.4
Synonyms	5RY0UWH1JL BSPBio_003198 cid_4630 Green tea KBio2_002393 KBioSS_002398 NCGC00015773-03 NSC-330497 SMR000528860 1-(4-pyrrolidino-2-butynyl)-2-pyrrolidinone Spectrum_001875 Tremorine, oxo- AC1L1ILJ CC-33422 D0L1XR HMS2231C13 KBio2_007064 Lopac0_000914 NCGC00024821-01 1-(4-(Pyrrolidin-1-yl)but-2-ynyl)pyrrolidin-2-one Spectrum3_001599 2-PYRROLIDINONE, 1-(4-(1-PYRROLIDINYL)-2-BUTYNYL)- ZINC1530795 BRD-K21936341-051-02-4 EINECS 200-728-0 KBio1_000410 KBioGR_001404 NCGC00015773-01 NINDS_000410 RSDOPYMFZBJHRL-UHFFFAOYSA-N 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one(Oxotremorine) Spectrum5_001686 70-22-4 C-29897 CTK5D2064 GTPL302 KBio2_004496 L001302 NCGC00015773-04 NSC330497 (oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one SPBio_001476 1-[4-(2-oxo-pyrrolidin-1-yl)-but-2-ynyl]-pyrrolidinium SR-01000075154-3 UNII-5RY0UWH1JL AC1Q6LI4 CCG-204996 DivK1c_000410 HMS3372G17 KBio2_007529 LS-139008 NCGC00024821-02 Oxotremorine1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one Spectrum4_000912 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]- BRN 1530948 CHEMBL7634 FT-0631303 KBio2_001928 KBioSS_001928 NCGC00015773-02 NSC 330497 SCHEMBL2128 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one Spectrum_001448 Tocris-0843 AB00053670-07 C07485 D08FOC HMS2089F17 KBio2_004961 Lopac-O-9126 NCGC00015773-05 Oxotremorin Spectrum2_001568 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne WLN: T5NVTJ A2UU2- AT5NTJ BDBM50004665 CHEBI:7851 DTXSID10220252 IDI1_000410 KBio3_002698 MLS000766260 NCGC00024821-03 Oxytremorine 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one (oxotremorphine) Spectrum5_001099 2-Pyrrolidinone,1-[4-(1-pyrrolidinyl)-2-butyn-1-yl]- [ Show all ]
Inchi Key	RSDOPYMFZBJHRL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
PubChem CID	4630
ChEMBL	CHEMBL7634
IUPHAR	302
BindingDB	50004665
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1.6 nM	PMID25765911	BindingDB,ChEMBL
EC50	390.0 nM	PMID7783150	BindingDB,ChEMBL
Efficacy	108.1 %	PMID25765911	ChEMBL
IC50	2.3 nM	PMID11597415	BindingDB,ChEMBL
IC50	364.0 nM	, Bioorg. Med. Chem. Lett., (1992) 2:8:803	BindingDB,ChEMBL
IC50	9000.0 nM	PMID9438027	BindingDB,ChEMBL
IC50	27100.0 nM	PMID11597415	BindingDB,ChEMBL
Inhibition	9.0 %	PMID10891110	ChEMBL
Ki	1.1 nM	PMID1704434	PDSP,BindingDB
Ki	1.122 nM	PMID18182302	ChEMBL
Ki	17.0 nM	PMID10891110	BindingDB,ChEMBL
Ki	3162.28 nM	PMID9224827	IUPHAR
Ratio	190.0 -	PMID9435896	ChEMBL
Ratio	11645.0 -	PMID11597415	ChEMBL

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