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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

NameAC-42
Molecular formulaC20H31NO
IUPAC name4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
Molecular weight301.474
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP5.2
SynonymsD0T2RY
4-(4-butylpiperdin-1-yl)-1-(2-methylphenyl)butan-1-one
ANTKBACNWQHQJE-UHFFFAOYSA-N
L019209
4-n-Butyl-1-[4-(2-methylphenyl)-4-oxo-1-butyl]piperidine
[ Show all ]
Inchi KeyANTKBACNWQHQJE-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
PubChem CID9948320
ChEMBLCHEMBL1242950
IUPHAR289
BindingDB50326219
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
EC50150.0 nMPMID20684563BindingDB,ChEMBL
EC50210.0 nMPMID22329602BindingDB
EC50450.0 nMPMID22329602BindingDB
EC50720.0 nMPMID22329602BindingDB
EC50740.0 nMPMID22329602BindingDB
Emax87.0 %PMID20684563ChEMBL
Ki630.957 nMPMID16207821IUPHAR
Ki891.25 nMPMID22329602BindingDB
Ki>1000.0 nMPMID20684563BindingDB
Ki1000.0 nMPMID20684563ChEMBL
Ki1737.8 nMPMID22329602BindingDB

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