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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	L-Hyoscyamine
Molecular formula	C17H23NO3
IUPAC name	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Molecular weight	289.375
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.8
Synonyms	NCGC00015026-08 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate # NCGC00093951-02 AKOS009031432 NCGC00261252-01 BDBM86231 Q-200659 BPBio1_000386 SPBio_000048 SR-01000075162-1 HMS3261B16 Tropine DL-tropate KBio1_000558 L-Hyoscyamine hydrobromide (8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate MCULE-9094179165 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate NCGC00015026-11 AB00514677 NCGC00094699-01 Atropine sulfate Oprea1_442738 Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)- SC-19273 BSPBio_001874 Spectrum3_000307 Daturine SR-01000075162-2 HMS3652A17 KBio2_006775 L001264 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate NCGC00015026-03 2-Phenyl-3-hydroxypropionic acid tropane-3-yl ester 51-55-8 NCGC00015026-14 AC1L1GFK NCGC00161600-02 Atropisol (Salt/Mix) Prestwick2_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]- SDCCGMLS-0066623.P001 CHEBI:104243 Spectrum_001159 EU-0100567 TR-031981 I06-0059 KBioSS_001639 (.+/-.)-Hyoscyamine Lopac0_000567 .alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo- NCGC00015026-06 NCGC00015026-09 NCGC00093951-03 alpha-[hydroxymethyl]benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester NINDS_000558 Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester RKUNBYITZUJHSG-UHFFFAOYSA-N BRD-A93739713-065-03-5 SPBio_002569 CHEMBL9751 SR-01000075162-12 HMS3372F19 UPCMLD-DP018 KBio2_001639 L-Hyoscyamine, >=98% (TLC), powder (8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate MFCD00022622 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate 2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester NCGC00015026-12 AB00514677_07 NCGC00094699-02 Atropine sulfate monohydrate Prestwick0_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)- SC-22805 CAS_51-55-8 Spectrum4_001813 DivK1c_000558 STL374102 hyoscyamine KBio3_001374 L988 (S)-alpha-(Hydroxymethyl)benzeneacetic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester NCGC00015026-04 5908-99-6 NCGC00093951-01 AC1Q3ZKH NCGC00161600-03 BBL033747 Prestwick3_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt) SMP1_000031 CHEMBL195 SR-01000075162 H 9002 Tropic acid, 3-.alpha.-tropanyl ester IDI1_000558 (.+/-.)-Tropyl tropate LP00567 .beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester NCGC00015026-07 NCGC00015026-10 A0754 NCGC00093951-04 AN-41608 NSC_3661 Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester SBI-0050031.P005 BSPBio_000350 Spectrum2_000094 CTK4J4465 SR-01000075162-13 HMS3373B22 UPCMLD-DP018:001 KBio2_004207 L-Hyoscyamine, analytical standard (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate MolPort-001-779-638 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester) 2-Phenylhydracrylic Acid 3-A-Tropanyl Ester NCGC00015026-13 AC-15995 NCGC00161600-01 Atropine,(-) Prestwick1_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-, sulfate (2:1) SCHEMBL2813 CCG-204138 Spectrum5_000545 DL -Hyoscyamine Tox21_500567 HYOSCYAMINE HCl KBioGR_002450 (.+/-.)-Atropine Lopac0_000042 NCGC00015026-05 [ Show all ]
Inchi Key	RKUNBYITZUJHSG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
PubChem CID	3661
ChEMBL	CHEMBL9751
IUPHAR	N/A
BindingDB	86231
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	0.2 nM	PMID14642972	PDSP,BindingDB
Ki	0.25 nM	PMID11303071	PDSP,BindingDB
Ki	0.29 nM	PMID2537406	PDSP,BindingDB
Ki	0.5 nM	PMID1346637	PDSP
Ki	0.51 nM	PMID1704434	PDSP,BindingDB
Ki	0.7 nM	PMID10227113, PMID14642972	PDSP,BindingDB
Ki	1.1 nM	PMID10708730, PMID14642972	PDSP,BindingDB

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