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 M2
Species	Mus musculus (Mouse)
Gene	Chrm2
Synonym	cholinergic receptor cholinergic receptor, muscarinic 2 AChR M2 Chrm-2 M2 muscarinic acetylcholine receptor M2 receptor cholinergic receptor, muscarinic 2, cardiac [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGGTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDDNSRQTCIKIVTKTQKGDACTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	Q9ERZ4
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	CHEMBL3197
IUPHAR	14
DrugBank	N/A

Ligand

Name	physostigmine
Molecular formula	C15H21N3O2
IUPAC name	[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
Molecular weight	275.352
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	0.7
Synonyms	Spectrum2_000757 Acetylcholinesterase inhibitor (dry mouth), Calabar MLS001304022 Spectrum5_000626 BDBM50004000 NCGC00093889-07 Tox21_500483 C06535 NIH 10421 CHEMBL537674 Physostigmine (local acting gel, xerostomia), Calabar DivK1c_006477 Prestwick1_000566 Eserine RCRA waste no. P204 Ezerin SPBio_001285 HSDB 3161 KBio2_007414 1,2,3,3abeta,8abeta-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)-indol-5-yl methylcarbamate Lopac0_000483 MCULE-2638001883 Spectrum3_000901 Antilirium NCGC00093889-02 Spectrum_001789 BRD-K25650355-001-02-5 NCGC00093889-10 Xalieve Carbamic acid, methyl-, ester with eseroline NSC30782 cid_657348 Physostigmine [USP:BAN] DSSTox_RID_77040 Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)- Eserine, >=98.0% (N) SCHEMBL24044 GTPL6598 SPECTRUM1500753 KBio2_001396 (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate KBioGR_001433 511-49-9 AC-15983 MEGxp0_001872 Spectrum4_001913 BCP19735 NCGC00093889-05 Tox21_111228_1 BSPBio_000352 NCGC00255345-01 CCRIS 3422 Physostigmine (buccal, xerostomia), Calabar D09JVV PIJVFDBKTWXHHD-HIFRSBDPSA-N EINECS 200-332-8 Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)- Esromiotin SPBio_000339 HMS2236L08 KBio2_004846 (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate; 2-hydroxybenzoic acid KBioSS_001396 Spectrum2_001283 ACon1_000097 MolPort-001-683-926 Spectrum5_001672 BDBM50222010 NCGC00093889-08 UNII-9U1VM840SP Calabarine NSC 30782 Physostigmine (USP) DSSTox_CID_3471 Prestwick2_000566 Eserine (TN) RP29728 Fysostigmin SPBio_002571 KB-207147 (-) physostigmine KBio3_001689 LP00483 MCULE-9310809074 Spectrum4_000997 API0003840 NCGC00093889-03 SR-01000075341-1 BRD-K25650355-059-02-3 NCGC00093889-12 ZINC91689892 CAS-57-47-6 P0406 CS 58525 physostigmine.salicylic acid DTXSID3023471 Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)- Eserolein, methylcarbamate SDCCGMLS-0066585.P001 HMS1921G06 KBio2_002278 (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate hydrochloride KBioGR_002061 57-47-6 Spectrum2_000330 AC1L1LJL Methyl-carbamic acid, ester with eseroline Spectrum5_000441 BDBM11023 NCGC00093889-06 Tox21_301591 BSPBio_002189 NCGC00261168-01 CHEBI:27953 Physostigmine (local acting gel, xerostomia) DB00981 Prestwick0_000566 Erserine Pyrrolo[2, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)- EU-0100483 SPBio_000774 HMS3261B07 KBio2_006532 (3aS-cis)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-ol methylcarbamate (ester) KBioSS_002279 LS-109562 Spectrum3_000545 AJ-86526 NCGC00093889-01 Spectrum_000916 BPBio1_000388 NCGC00093889-09 WLN: T B556 EN GNTT&J B1 E1 G1 KOVM1 Carbamic acid, ester with eseroline NSC-30782 CHEMBL94 Physostigmine [USAN:BAN] DSSTox_GSID_23471 Prestwick3_000566 Eserine sulfate SBI-0050467.P004 Fysostigmin [Czech] SpecPlus_000381 KBio1_001421 (-)-physostigmine KBio3_001842 50975-37-6 MCV 4484 Spectrum4_001631 AX8147965 NCGC00093889-04 Tox21_111228 BRD-K25650355-059-12-2 NCGC00093889-13 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate CCG-38605 D00196 Physostol E 8375 Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis) Eserolein, methylcarbamate (ester) SMR000718753 HMS2089M11 KBio2_003964 (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate KBioGR_002533 9U1VM840SP [ Show all ]
Inchi Key	PIJVFDBKTWXHHD-HIFRSBDPSA-N
Inchi ID	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
PubChem CID	5983
ChEMBL	CHEMBL94
IUPHAR	N/A
BindingDB	50004000
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	160000.0 nM	PMID1552502	BindingDB,ChEMBL
Ratio	4.4 -	PMID1552502	ChEMBL

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