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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	Rattus norvegicus (Rat)
Gene	Chrm1
Synonym	cholinergic receptor, muscarinic 1 cholinergic receptor, muscarinic 1, CNS cholinergic receptor M1 muscarinic acetylcholine receptor M1 receptor M1R Chrm-1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	460
Amino acid sequence	MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProt	P08482
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL276
IUPHAR	13
DrugBank	N/A

Ligand

Name	arecoline
Molecular formula	C8H13NO2
IUPAC name	methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Molecular weight	155.197
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.3
Synonyms	NCGC00015075-04 Arekolin NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER BSPBio_000324 Prestwick2_000402 CHEBI:2814 Spectrum2_000051 DSSTox_CID_2617 Tox21_110079_1 IDI1_000810 KBioSS_000435 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester Methyl 1,2,5,6-tetrahydro-1-methylnicotinate Methyl N-methyl-1,2,5, 6-tetrahydronicotinate AB00053580_09 N-Methyl-.delta.-tetrahydronicotinic acid methyl ester Arecaidine methyl ester NCGC00015075-07 BPBio1_000358 NSC 56321 C8H13NO2 SCHEMBL44065 cid_9301 Spectrum5_001316 DTXSID3022617 ZINC52541469 KBio2_000435 Lopac0_000049 1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate # Methyl N-methyltetrahydronicotinate AC1Q5YXA N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester Arecholine Arecoline base NCGC00162053-02 BRD-K88646909-004-10-5 Prestwick0_000402 CCG-204145 SPBio_000201 DB04365 ST095172 GTPL296 KBio3_002194 MEGxp0_001891 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide 7928AF Methylarecaidine AKOS000520752 NCGC00015075-02 NCGC00015075-05 BBL036229 Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester BSPBio_002974 Prestwick3_000402 Spectrum3_001387 DSSTox_GSID_22617 UNII-4ALN5933BH InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H L000795 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester Methyl 1,5,6-tetrahydro-1-methylnicotinate 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester Methyl N-methyl-1,2,5,6-tetrahydronicotinate AC1L1D7O N-Methyl-beta -carboxylic acid methyl ester Arecaline Arecolin NCGC00015075-10 BRD-K88646909-004-05-5 NSC-56321 CAS-300-08-3 SDCCGMLS-0066647.P001 D07EFM Spectrum_000055 EINECS 200-565-5 KBio2_003003 LS-96624 1-Methyl-1,2,5,6-tertrahydro-pyridine-3-carboxylicacid methyl ester methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 4ALN5933BH Methylarecaiden ACN-028007 N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester arecoline;hydrobromide NCGC00162053-03 BRN 0123045 Prestwick1_000402 CCRIS 7688 SPBio_002263 DivK1c_000810 Tox21_110079 HJJPJSXJAXAIPN-UHFFFAOYSA-N KBioGR_001299 Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate 1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate AB00053580_08 MLS000028840 API0006567 NCGC00015075-03 NCGC00015075-06 BDBM46858 NINDS_000810 C10129 SBI-0050038.P003 CHEMBL7303 Spectrum4_000810 DSSTox_RID_76661 WLN: T6N CUTJ A1 CVO1 KBio1_000810 Lopac-A-6134 1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester Methyl N-methyl-1,5,6-tetrahydronicotinate AC1Q43OG N-Methyltetrahydronicotinic acid, methyl ester Arecholin NCGC00162053-01 BRD-K88646909-004-06-3 NSC56321 CAS-63-75-2 SMR000058258 SR-01000075307-9 FT-0622470 KBio2_005571 MCULE-7085698770 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate 63-75-2 Methylarecaidin ACon1_002372 NCGC00015075-01 [ Show all ]
Inchi Key	HJJPJSXJAXAIPN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
PubChem CID	2230
ChEMBL	CHEMBL7303
IUPHAR	296
BindingDB	46858
DrugBank	DB04365
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	220.0 nM	PMID7990109	ChEMBL
IC50	77.0 nM	PMID7658434, PMID1613751, PMID1433209	BindingDB,ChEMBL
IC50	1100.0 nM	PMID3385727	BindingDB,ChEMBL
IC50	1300.0 nM	, PMID7658434, PMID1433209, PMID1613751, Bioorg. Med. Chem. Lett., (1992) 2:8:809	BindingDB,ChEMBL
IC50	1737.8 nM	Bioorg. Med. Chem. Lett., (1992) 2:5:501	ChEMBL
IC50	1738.0 nM	N/A	BindingDB
IC50	1740.0 nM	PMID1732522	BindingDB,ChEMBL
IC50	11920.0 nM	, Bioorg. Med. Chem. Lett., (1991) 1:3:147	BindingDB,ChEMBL
IC50	460000.0 nM	PMID19595599	BindingDB,ChEMBL
IC50	469000.0 nM	PMID19717214, PMID18359231	BindingDB,ChEMBL
Inhibition	13.0 %	PMID9622546	ChEMBL
Inhibition	43.0 %	PMID9622546	ChEMBL
Ki	5011.87 nM	PMID2537406	IUPHAR
Ki	5950.0 nM	PMID1310135	BindingDB
Ki	86000.0 nM	PMID19717214, PMID18359231	BindingDB,ChEMBL
Ki	88000.0 nM	PMID19595599	BindingDB,ChEMBL
pD2	6.6 -	PMID1732522	ChEMBL
Ratio	87.0 -	PMID1732522	ChEMBL

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