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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

NameCHEMBL98956
Molecular formulaC13H15BrN2O2
IUPAC nameN-[(3-bromo-6-methoxy-1H-indol-2-yl)methyl]propanamide
Molecular weight311.179
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP2.3
SynonymsN-[(3-Bromo-6-methoxy-1H-indole-2-yl)methyl]propionamide
Inchi KeyBNBJOVOLBQVUBD-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H15BrN2O2/c1-3-12(17)15-7-11-13(14)9-5-4-8(18-2)6-10(9)16-11/h4-6,16H,3,7H2,1-2H3,(H,15,17)
PubChem CID11045144
ChEMBLCHEMBL98956
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
IAr0.2 -PMID11520198ChEMBL
Ki275.42 nMPMID11520198ChEMBL

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