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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

NameCHEMBL3612463
Molecular formulaC21H27N3O2
IUPAC name1-[(1-benzyl-5-methoxy-3,4-dihydro-2H-quinolin-2-yl)methyl]-3-ethylurea
Molecular weight353.466
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP3.5
Synonyms1-(1-Benzyl-5-methoxy-1,2,3,4-tetrahydroquinoline-2-ylmethyl)-3-ethylurea
Inchi KeyBIRNOEALVWVAKS-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H27N3O2/c1-3-22-21(25)23-14-17-12-13-18-19(10-7-11-20(18)26-2)24(17)15-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3,(H2,22,23,25)
PubChem CID122188232
ChEMBLCHEMBL3612463
IUPHARN/A
BindingDB50117881
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50393.0 nMPMID26334942BindingDB,ChEMBL
Emax44.0 %PMID26334942ChEMBL
Ki132.0 nMPMID26334942BindingDB,ChEMBL

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