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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

NameMelatonin
Molecular formulaC13H16N2O2
IUPAC nameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight232.283
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP0.8
SynonymsM-1200
NCGC00015680-07
CCG-38837
Tox21_110195_1
Melatonex, 73-31-4
[ Show all ]
Inchi KeyDRLFMBDRBRZALE-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
PubChem CID896
ChEMBLCHEMBL45
IUPHAR1357, 224
BindingDB9019
DrugBankDB01065

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC500.0257 nMPMID21473625ChEMBL
EC500.026 nMPMID21568291BindingDB,ChEMBL
EC500.098 nMPMID26023814BindingDB
EC500.098 nMPMID26023814ChEMBL
EC501.5 nMPMID21420861BindingDB,ChEMBL
EC501.92 nMPMID12061881BindingDB,ChEMBL
EC502.2 nMPMID20444610BindingDB,ChEMBL
EC502.24 nMPMID12646022BindingDB,ChEMBL
ECmax101.0 %PMID21420861ChEMBL
Emax100.0 %PMID12061881ChEMBL
Emax110.0 %PMID12646022, PMID20444610ChEMBL
G-protein activation325.0 -PMID9733487ChEMBL
GTP-gammaS index1.0 -PMID9733487ChEMBL
IAr1.0 -PMID15293992, PMID11520198ChEMBL
IC500.11 nMPMID26988801, PMID27876250ChEMBL
IC500.18 nMPMID18983139ChEMBL
IC500.2 nMPMID21377769, PMID18372181BindingDB,ChEMBL
IC500.2 nMPMID21377769BindingDB
IC500.44 nMPMID23466604ChEMBL
IC500.53 nMPMID23582449ChEMBL
IC500.6 nMPMID12643943BindingDB
IC500.6 nMPMID12643943ChEMBL
IC501.0 nMPMID9804685BindingDB,ChEMBL
IC501.1 nMPMID26988801, PMID27876250BindingDB
Inhibition100.0 %PMID26367450ChEMBL
Intrinsic activity1.0 -PMID12672242, PMID18052314ChEMBL
Kd0.13 - 0.4 nMPMID10696085IUPHAR
Kd0.15 nMMedChemComm, (2015) 6:7:1340ChEMBL
Ki0.08 nMPMID9618428, PMID9435890PDSP,BindingDB,ChEMBL
Ki0.0823 nMPMID12213063BindingDB,ChEMBL
Ki0.091 nMPMID26023814, PMID26367450ChEMBL
Ki0.091 nMPMID26023814, PMID26367450BindingDB
Ki0.11 nMPMID18983139ChEMBL
Ki0.12 nMPMID11960497BindingDB
Ki0.12 nMPMID11960497, PMID12061881BindingDB,ChEMBL
Ki0.13 nMN/ABindingDB
Ki0.13 nMBioorg. Med. Chem. Lett., (1997) 7:17:2177ChEMBL
Ki0.14 nMPMID18778943, PMID12646022, PMID25232966BindingDB,ChEMBL
Ki0.14 nMPMID25232966BindingDB
Ki0.1413 nMPMID18052314ChEMBL
Ki0.166 nMPMID12672242ChEMBL
Ki0.199526 - 0.794328 nMPMID12764576, PMID9089668, PMID2991499IUPHAR
Ki0.2 nMBioorg. Med. Chem. Lett., (1997) 7:18:2409, PMID11063602, PMID17481904, PMID23265885BindingDB,ChEMBL
Ki0.2 nM, PMID23265885BindingDB
Ki0.22 nMPMID21392858BindingDB,ChEMBL
Ki0.23 nMPMID26820449BindingDB
Ki0.23 nMPMID26820449ChEMBL
Ki0.24 nMPMID21473625, PMID21568291BindingDB,ChEMBL
Ki0.25 nMPMID21764185, PMID26785296, PMID21420861BindingDB,ChEMBL
Ki0.25 nMPMID26785296BindingDB
Ki0.263 nMPMID17459711, PMID21775151BindingDB,ChEMBL
Ki0.2884 nMPMID15293992, PMID11520198, PMID15943478ChEMBL
Ki0.29 nMPMID9647472PDSP,BindingDB
Ki0.2951 nMPMID9733487ChEMBL
Ki0.296 nMPMID23228808BindingDB
Ki0.296 nMPMID20227878, PMID23228808BindingDB,ChEMBL
Ki0.3 nMPMID15713384, PMID15380218BindingDB,ChEMBL
Ki0.3236 nMPMID17149869ChEMBL
Ki0.331 nMPMID20674373BindingDB
Ki0.3311 nMPMID20674373ChEMBL
Ki0.35 nMPMID23466604ChEMBL
Ki0.37 nMPMID21726069BindingDB,ChEMBL
Ki0.389 nMPMID17346859ChEMBL
Ki0.39 nMPMID16759094BindingDB,ChEMBL
Ki0.4 nMPMID14643330, PMID14980664, PMID15203165BindingDB
Ki0.4 nMPMID14643330, PMID14980664, PMID15203165ChEMBL
Ki0.4571 nMMedChemComm, (2011) 2:10:991, MedChemComm, (2015) 6:7:1340, PMID19473848, PMID19193160ChEMBL
Ki0.525 nMPMID18657980BindingDB,ChEMBL
Ki0.53 nMPMID15013015BindingDB
Ki0.53 nMPMID15013015ChEMBL
Ki0.56 nMPMID9618903PDSP,BindingDB
Ki0.66 nMPMID9618903, PMID9840420, PMID10737738PDSP,BindingDB,ChEMBL
Ki0.66 nMPMID10737738BindingDB
Ki0.88 nMPMID9089668PDSP,BindingDB
Ki1.48 nMPMID7568007PDSP,BindingDB
pRA0.0 -PMID9733487ChEMBL
pRA10.0 -PMID12672242ChEMBL
Ratio0.97 -PMID12213063ChEMBL
Relative affinity1.0 -PMID9733487ChEMBL
Relative intrinsic activity1.0 -PMID9733487ChEMBL

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