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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

NameCHEMBL2326200
Molecular formulaC22H25NO3
IUPAC nameN-[3-[5-methoxy-2-[2-(3-methoxyphenyl)ethynyl]phenyl]propyl]propanamide
Molecular weight351.446
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP4.3
SynonymsBDBM50426656
N-[3-[2-[(3-Methoxyphenyl)ethynyl]-5-methoxyphenyl]propyl]propanamide
Inchi KeyABJOHSLYSRTJAR-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
PubChem CID71508232
ChEMBLCHEMBL2326200
IUPHARN/A
BindingDB50426656
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC508.38 nMPMID23228808ChEMBL
EC508.4 nMPMID23228808BindingDB
Ki38.0 nMPMID23228808BindingDB
Ki38.2 nMPMID23228808ChEMBL

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