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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

NameCHEMBL215894
Molecular formulaC37H41Cl3N4O4
IUPAC name(2R)-1-[(2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[[(3R)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
Molecular weight712.109
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP5.9
SynonymsBDBM50194643
SCHEMBL4579494
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-((3R)-3-piperidinylmethyl)-pyrrolidine-2-carboxamide
Inchi KeyAFAZXESEAHMGAC-BMSWWXRLSA-N
Inchi IDInChI=1S/C37H41Cl3N4O4/c38-28-11-5-25(6-12-28)37(26-7-13-29(39)14-8-26,27-9-15-30(40)16-10-27)20-34(46)44-23-31(45)19-33(44)36(48)43-18-2-4-32(43)35(47)42-22-24-3-1-17-41-21-24/h5-16,24,31-33,41,45H,1-4,17-23H2,(H,42,47)/t24-,31-,32-,33+/m1/s1
PubChem CID16086067
ChEMBLCHEMBL215894
IUPHARN/A
BindingDB50194643
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki460.0 nMPMID16970392BindingDB,ChEMBL

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