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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

NameCHEMBL184562
Molecular formulaC26H31NO2
IUPAC name2-methyl-N-[[(1R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide
Molecular weight389.539
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP6.3
SynonymsBDBM50153436
1N-[2-[2-(4-phenylbutyl)benzo[b]furan-4-yl]-(1R,2R)-cyclopropylmethyl]-2-methylpropanamide
Inchi KeyAHGFMBBXRSYTSB-AJZOCDQUSA-N
Inchi IDInChI=1S/C26H31NO2/c1-18(2)26(28)27-17-20-15-23(20)22-13-8-14-25-24(22)16-21(29-25)12-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,13-14,16,18,20,23H,6-7,11-12,15,17H2,1-2H3,(H,27,28)/t20-,23?/m0/s1
PubChem CID44394416
ChEMBLCHEMBL184562
IUPHARN/A
BindingDB50153436
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki23.0 nMPMID15380218BindingDB,ChEMBL

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