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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

NameCHEMBL3329371
Molecular formulaC22H33N3O2S
IUPAC name7,8-dimethoxy-N-(2-piperidin-1-ylethyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine-1-carbothioamide
Molecular weight403.585
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.3
SynonymsBDBM50027383
Inchi KeyBGYBSOCHWMXEFL-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H33N3O2S/c1-26-19-14-17-13-16-7-6-11-25(21(16)18(17)15-20(19)27-2)22(28)23-8-12-24-9-4-3-5-10-24/h14-16,21H,3-13H2,1-2H3,(H,23,28)
PubChem CID118712354
ChEMBLCHEMBL3329371
IUPHARN/A
BindingDB50027383
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki<10000.0 nMPMID25232966BindingDB,ChEMBL

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