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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

NameCHEMBL139497
Molecular formulaC15H22N2O2
IUPAC nameN-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]butanamide
Molecular weight262.353
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP2.4
SynonymsN-[(3S)-1-(3-Methoxyphenyl)-3beta-pyrrolidinyl]butanamide
N-[(S)-1-(3-Methoxy-phenyl)-pyrrolidin-3-yl]-butyramide
SCHEMBL10324092
BDBM50136407
Inchi KeyBDYQJTXTXBSBMC-LBPRGKRZSA-N
Inchi IDInChI=1S/C15H22N2O2/c1-3-5-15(18)16-12-8-9-17(11-12)13-6-4-7-14(10-13)19-2/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,16,18)/t12-/m0/s1
PubChem CID25270146
ChEMBLCHEMBL139497
IUPHARN/A
BindingDB50136407
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki3.7 nMPMID14643330BindingDB,ChEMBL

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