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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

NameCHEMBL181687
Molecular formulaC25H33NO2
IUPAC name2-methyl-N-[3-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]propyl]propanamide
Molecular weight379.544
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP6.2
SynonymsBDBM50161384
N-{3-[(R)-2-(4-Phenyl-butyl)-2,3-dihydro-benzofuran-4-yl]-propyl}-isobutyramide
Inchi KeyBDZIORYHQPNRQW-JOCHJYFZSA-N
Inchi IDInChI=1S/C25H33NO2/c1-19(2)25(27)26-17-9-14-21-13-8-16-24-23(21)18-22(28-24)15-7-6-12-20-10-4-3-5-11-20/h3-5,8,10-11,13,16,19,22H,6-7,9,12,14-15,17-18H2,1-2H3,(H,26,27)/t22-/m1/s1
PubChem CID44389839
ChEMBLCHEMBL181687
IUPHARN/A
BindingDB50161384
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki4.0 nMPMID15713384BindingDB,ChEMBL

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