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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

NameCHEMBL14453
Molecular formulaC32H36N2O4
IUPAC nameN-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
Molecular weight512.65
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP5.9
SynonymsS26284
GTPL1355
N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
SCHEMBL7015269
N,N''-(2,2''-(7,7''-(butane-1,4-diylbis(oxy))bis(naphthalene-7,1-diyl))bis(ethane-2,1-diyl))diacetamide
[ Show all ]
Inchi KeyAGGOYESCDGTCOY-UHFFFAOYSA-N
Inchi IDInChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
PubChem CID9806449
ChEMBLCHEMBL14453
IUPHAR1355
BindingDB50125757
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
EC5073.0 nMPMID20444610BindingDB,ChEMBL
Emax25.0 %PMID20444610ChEMBL
Imax68.0 %PMID20444610ChEMBL
Kb11.0 nMPMID20444610ChEMBL
Ki0.6 nMPMID20444610BindingDB
Ki0.6 nMPMID24228714, MedChemComm, (2015) 6:7:1340, PMID12646022, PMID20444610BindingDB,ChEMBL
Ki0.6 nMPMID24228714BindingDB
Ki0.630957 - 3.16228 nMPMID12764576IUPHAR
Ki3.1 nMPMID24228714BindingDB,ChEMBL

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