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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

NameCHEMBL300729
Molecular formulaC13H15N3O4
IUPAC nameN-[2-(5-methoxy-7-nitro-1H-indol-3-yl)ethyl]acetamide
Molecular weight277.28
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP1.4
SynonymsBDBM50112207
N-[2-(5-Methoxy-7-nitro-1H-indol-3-yl)-ethyl]-acetamide
N-[2-(5-methoxy-7-nitro-1H-indol-3-yl)ethyl]acetamide
SCHEMBL17108188
Inchi KeyASWXVGFQQDLSDJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H15N3O4/c1-8(17)14-4-3-9-7-15-13-11(9)5-10(20-2)6-12(13)16(18)19/h5-7,15H,3-4H2,1-2H3,(H,14,17)
PubChem CID11065731
ChEMBLCHEMBL300729
IUPHARN/A
BindingDB50112207
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki49.0 nMPMID11960497BindingDB,ChEMBL

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