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GPCR

NameMelatonin receptor type 1A
SpeciesHomo sapiens (Human)
GeneMTNR1A
SynonymMT1 receptor
MelR
Mel1a receptor
Mel-1A-R
DiseaseInsomnia
Anxiety disorder
Circadian rhythm sleep disorder
Major depressive disorder
Sleep disorders
Length350
Amino acid sequenceMQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV
UniProtP48039
Protein Data BankN/A
GPCR-HGmod modelP48039
3D structure modelThis predicted structure model is from GPCR-EXP P48039.
BioLiPN/A
Therapeutic Target DatabaseT97613
ChEMBLCHEMBL1945
IUPHAR287
DrugBankBE0000515

Ligand

NameCHEMBL359561
Molecular formulaC25H31N3O2
IUPAC name1-ethyl-3-[(3S)-1-[2-(4-phenylbutyl)-1-benzofuran-4-yl]pyrrolidin-3-yl]urea
Molecular weight405.542
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP5.3
SynonymsBDBM50153430
1-Ethyl-3-{(S)-1-[2-(4-phenyl-butyl)-benzofuran-4-yl]-pyrrolidin-3-yl}-urea
Inchi KeyCYFFUVJFCPIIJE-FQEVSTJZSA-N
Inchi IDInChI=1S/C25H31N3O2/c1-2-26-25(29)27-20-15-16-28(18-20)23-13-8-14-24-22(23)17-21(30-24)12-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,13-14,17,20H,2,6-7,11-12,15-16,18H2,1H3,(H2,26,27,29)/t20-/m0/s1
PubChem CID44394338
ChEMBLCHEMBL359561
IUPHARN/A
BindingDB50153430
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki39.0 nMPMID15380218BindingDB,ChEMBL

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