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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	Himbacine
Molecular formula	C22H35NO2
IUPAC name	(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Molecular weight	345.527
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.0
Synonyms	(1S,3aS,4aR,8aS,9R,9aR)-9-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-naphtho[3,2-c]furan-3-one 4-[2-(1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one Naphtho(2,3-c)furan-1(3H)-one, decahydro-4-(2-(1,6-dimethyl-2-piperidinyl)ethenyl)-3-methyl-,(3S-(3-alpha,3a-alpha,4-beta(1E,2(2R,6S)),4a-beta,8a-alpha,9a-alpha))- (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethyl-2-piperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isobenzofuran-1-one 6879-74-9 GTPL324 NSC 23969 SR-05000002338-2 (3S,3aR,4R,4aS,8aR,9aS)-4-{(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one CCG-208219 LS-95329 (3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methyl-6-(S)-methyl-piperidin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one 4-[2-[1,6-dimethyl-(2R,6S)-hexahydro-2-pyridinyl]-(E)-1-ethenyl]-3-methyl-(3S,3aR,4R,4aS,8aR,9aS)-perhydrobenzo[f]isobenzofuran-1-one CHEMBL277642 Naphtho[2,3-c]furan-1(3H)-one, 4-[(1E)-2-[(2R,6S)-1,6-dimethyl-2-piperidinyl]ethenyl]decahydro-3-methyl-(3S,3aR,4R,4aS,8aR,9aS)- SCHEMBL194692 (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one AC1O5LBZ UNII-M17C7V122D (+)-himbacine CHEBI:5720 M17C7V122D (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((1S,2R,6S)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one D06ACX NCGC00163249-01 SR-05000002338 (3S,3aR,4R,4aS,8aR,9aS)-4-[2-((3S,5R)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one BDBM50076089 HIMBAFCINE [ Show all ]
Inchi Key	FMPNFDSPHNUFOS-LPJDIUFZSA-N
Inchi ID	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
PubChem CID	6436265
ChEMBL	CHEMBL277642
IUPHAR	324
BindingDB	50076089
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	63.0 nM	PMID12270166	BindingDB
Ki	63.1 nM	PMID12270166	ChEMBL
Ki	79.0 nM	PMID12392730	BindingDB
Ki	79.43 nM	PMID12392730	ChEMBL

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