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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

NameCHEMBL10328
Molecular formulaC21H22N2O
IUPAC nameN-[2-(6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
Molecular weight318.42
Hydrogen bond acceptor1
Hydrogen bond donor1
XlogP3.7
SynonymsN-[2-(6H-Isoindolo[2,1-a]indole-11-yl)ethyl]butanamide
BDBM50086010
N-[2-(6H-Isoindolo[2,1-a]indol-11-yl)-ethyl]-butyramide
Inchi KeyBQCYDDRANOAMHI-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H22N2O/c1-2-7-20(24)22-13-12-18-17-10-5-6-11-19(17)23-14-15-8-3-4-9-16(15)21(18)23/h3-6,8-11H,2,7,12-14H2,1H3,(H,22,24)
PubChem CID10591657
ChEMBLCHEMBL10328
IUPHARN/A
BindingDB50086010
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki174.0 nMPMID10737738BindingDB,ChEMBL

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