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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

NameCHEMBL123119
Molecular formulaC21H32N2O2
IUPAC name1-[10-(aminomethyl)-2-methoxy-5-methyl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[f]indol-1-yl]pentan-1-one
Molecular weight344.499
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP3.2
SynonymsN/A
Inchi KeyAYTZUXJMCXLTAG-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H32N2O2/c1-4-5-10-19(24)23-20(25-3)12-15-11-17-14(2)8-6-7-9-16(17)18(13-22)21(15)23/h11-12,14,16-17H,4-10,13,22H2,1-3H3
PubChem CID44347098
ChEMBLCHEMBL123119
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
GTP-gammaS index0.53 -PMID9733487ChEMBL
Ki489.78 nMPMID9733487ChEMBL
Relative intrinsic activity0.53 -PMID9733487ChEMBL

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