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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

NameCHEMBL553105
Molecular formulaC18H26N2O2
IUPAC nameN-[[(1R,2R)-2-(2-propan-2-yl-2,3-dihydro-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide
Molecular weight302.418
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP3.7
SynonymsBDBM50140296
N-[(1R,2R)-2-(2-Isopropyl-2,3-dihydro-benzooxazol-7-yl)-cyclopropylmethyl]-butyramide
Inchi KeyCBAKPQVJBXAZRP-CKZVMRIZSA-N
Inchi IDInChI=1S/C18H26N2O2/c1-4-6-16(21)19-10-12-9-14(12)13-7-5-8-15-17(13)22-18(20-15)11(2)3/h5,7-8,11-12,14,18,20H,4,6,9-10H2,1-3H3,(H,19,21)/t12-,14+,18?/m0/s1
PubChem CID44272443
ChEMBLCHEMBL553105
IUPHARN/A
BindingDB50140296
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1.8 nMPMID14980664BindingDB,ChEMBL

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