Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	L-Hyoscyamine
Molecular formula	C17H23NO3
IUPAC name	[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Molecular weight	289.375
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.8
Synonyms	NCGC00179608-01 (S)atropine SCHEMBL41316 38411-64-2 tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate AJ-07844 ZINC100068360 BRD-K40530731-001-11-6 EINECS 202-933-0 hyoscyamine I06-2035 Levsin SL (2S)-2-Phenyl-3-hydroxypropionic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3beta-yl ester (leo)-atropine Prestwick_273 1891070-00-0 SR-01000799139-2 5934-50-9 Tropine, (-)-tropate (ester) Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)- [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate CCG-220233 D0NZ3Q HMS2231N11 Hyoscyamine [USP:BAN] l-Hyopscyamine (-)-Atropine MLS001304011 MolPort-002-526-676 (S)-(leo)-hyoscyamine SCHEMBL1649244 28905-40-0 Symax SL AC1L4C8O UNII-PX44XO846X BPBio1_000337 [3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester CHEMBL1234973 DB00424 Hyocyamine Hyospaz L-Tropine tropate (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate OIN 1-Hyoscyamine SMR000718747 47170-56-9 Tropic acid, (-)-, ester with tropine AKOS015896332 ZINC56 BSPBio_000305 CHEMBL2449003 ENDO-ATROPINE Hyoscyamine (L) J-000364 Levsinex SR (leo)-hyoscyamine PX44XO846X 1892-81-5 ST24034062 6835-16-1 Tropine-L-tropate Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)- [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate CHEBI:17486 Daturin HMS3712P07 Hyoscyamine, l- L-Hyoscamine (-)-Hyoscyamine MLS002154242 MolPort-035-675-645 (S)-Atropine SCHEMBL249586 2arm Symax SR Actoferrin ZINC100009280 BRD-K40530731-001-02-5 CHEMBL1331216 Duboisine Hyoscyamin Hyosyne Levbid (2S)-(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2R)-3-hydroxy-2-phenylpropanoate Prestwick3_000233 101-31-5 SR-01000799139 5908-99-6 Tropine, (-)-tropate Anaspaz, Levbid, Levsin [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate C02046 D00147 HMS2095P07 Hyoscyamine (USP) l-Atropine MCULE-1764209130 MLS002222193 (S)-(-)-Hyoscyamine RKUNBYITZUJHSG-FXUDXRNXSA-N 1alphaH,5alphaH-Tropan-3alpha-ol (-)-tropate (ester) Symax Duotab 8000-07-5 UNII-7C0697DR9I component RKUNBYITZUJHSG-FXUDXRNXSA-N Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)- [3(S)-endo]-a-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester CHEBI:92712 Daturine HSDB 3552 Hyoscyaminum (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE [ Show all ]
Inchi Key	RKUNBYITZUJHSG-VFSICIBPSA-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/t13-,14+,15?,16-/m1/s1
PubChem CID	154417
ChEMBL	CHEMBL2449003
IUPHAR	N/A
BindingDB	N/A
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	0.88 nM	PMID18178088	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417