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GPCR

NameMuscarinic acetylcholine receptor M1
SpeciesHomo sapiens (Human)
GeneCHRM1
Synonymcholinergic receptor
cholinergic receptor, muscarinic 1
cholinergic receptor, muscarinic 1, CNS
Chrm-1
M1 receptor
[ Show all ]
DiseaseFunctional bowel syndrome; Irritable bowel syndrome
Glaucoma
Peptic ulcer
Parkinsonism; Extrapyramidal disorders secondary to neuroleptic drug therapy
Visceral spasms
[ Show all ]
Length460
Amino acid sequenceMNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProtP11229
Protein Data Bank5cxv
GPCR-HGmod modelP11229
3D structure modelThis structure is from PDB ID 5cxv.
BioLiPBL0339262, BL0339261, BL0339263
Therapeutic Target DatabaseT28893
ChEMBLCHEMBL216
IUPHAR13
DrugBankBE0000092

Ligand

NameXANOMELINE
Molecular formulaC14H23N3OS
IUPAC name3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Molecular weight281.418
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.3
Synonyms131986-45-3
5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
AJ-26769
CC-20740
FT-0602214
[ Show all ]
Inchi KeyJOLJIIDDOBNFHW-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
PubChem CID60809
ChEMBLCHEMBL21536
IUPHAR57
BindingDB50003359
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Activity770.0 %PMID13678406ChEMBL
EC501.6 nMPMID20684563BindingDB,ChEMBL
EC5010.0 nMPMID13678406ChEMBL
EC5013.0 nMPMID25275964BindingDB
EC5013.18 nMPMID25275964ChEMBL
EC5015.85 nMPMID25275964ChEMBL
EC5016.0 nMPMID25275964BindingDB
EC5057.0 nMPMID11741475BindingDB
EC5057.0 nMPMID11741475ChEMBL
EC5067.0 nMPMID26299349BindingDB
EC5067.3 nMPMID26299349ChEMBL
EC50134.5 nMPMID10354408ChEMBL
EC50135.0 nMPMID10354408BindingDB
EC50158.49 nMPMID17149881ChEMBL
EC50200.0 nMPMID9464368BindingDB,ChEMBL
EC50316.23 nMPMID17149881ChEMBL
EC502600.0 nMPMID11741475BindingDB,ChEMBL
EC5016218.0 nMPMID25275964BindingDB
EC5016218.1 nMPMID25275964ChEMBL
Efficacy59.2 %PMID26299349ChEMBL
Emax54.0 %PMID25275964ChEMBL
Emax77.0 %PMID25275964ChEMBL
Emax89.0 %PMID20684563ChEMBL
Emax95.0 %PMID25275964ChEMBL
IC500.008 nMPMID1433209BindingDB,ChEMBL
IC5018.0 nMPMID17977730BindingDB
IC5018.2 nMPMID17977730ChEMBL
IC5028.84 nMPMID17977730ChEMBL
IC5029.0 nMPMID17977730BindingDB
IC5081.0 nMPMID17977730BindingDB
IC5081.28 nMPMID17977730ChEMBL
IC50954.99 nMPMID17977730ChEMBL
IC50955.0 nMPMID17977730BindingDB
IC502398.83 nMPMID17977730ChEMBL
IC502399.0 nMPMID17977730BindingDB
IC504897.79 nMPMID17977730ChEMBL
IC504898.0 nMPMID17977730BindingDB
Ki7.9 nMPMID25275964BindingDB
Ki7.943 nMPMID25275964, PMID18182302ChEMBL
Ki12.5893 - 199.526 nMPMID9884068, PMID9614217, PMID10323594, PMID16675658IUPHAR
Ki42.0 nMPMID10450949BindingDB,ChEMBL
Ki79.43 nMPMID9884068BindingDB
Ki79.4328 nMPMID9884068PDSP
Ki82.0 nMPMID11741475BindingDB,ChEMBL
Ki158.49 nMPMID17149881, PMID13678406ChEMBL
Ki2.51189e+14 nMPMID17149881ChEMBL
logKd4.94 -PMID20158205ChEMBL
logKd7.4 -PMID20158205ChEMBL
Max65.6 %PMID10354408ChEMBL
Max94.0 %PMID1433209ChEMBL
Max PI63.0 %PMID9873644ChEMBL
PI79.0 %PMID10450949ChEMBL
PI metabolism47.0 %PMID11741475ChEMBL
Smax31.0 %PMID17149881ChEMBL
Smax71.0 %PMID17149881ChEMBL
Smax86.0 %PMID17149881ChEMBL
Smax150.0 %PMID11741475ChEMBL
Smax180.0 %PMID11741475ChEMBL
Stimulation70.0 %Bioorg. Med. Chem. Lett., (1994) 4:18:2205ChEMBL

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