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GPCR

NameMelatonin receptor type 1B
SpeciesHomo sapiens (Human)
GeneMTNR1B
SynonymMT2 receptor
mel1b receptor
Mel-1B-R
DiseaseEpilepsy
Length362
Amino acid sequenceMSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL
UniProtP49286
Protein Data BankN/A
GPCR-HGmod modelP49286
3D structure modelThis predicted structure model is from GPCR-EXP P49286.
BioLiPN/A
Therapeutic Target DatabaseT48268
ChEMBLCHEMBL1946
IUPHAR288
DrugBankBE0000327

Ligand

NameCHEMBL476341
Molecular formulaC24H27NO3
IUPAC nameN-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]butanamide
Molecular weight377.484
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP4.3
SynonymsN-[2-(3-(3-Hydroxymethylphenyl)-7-methoxynaphth-1-yl)ethyl]butyramide
SCHEMBL5929489
BDBM50263662
Inchi KeyABRICCKMWDDVJT-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H27NO3/c1-3-5-24(27)25-11-10-20-14-21(18-7-4-6-17(12-18)16-26)13-19-8-9-22(28-2)15-23(19)20/h4,6-9,12-15,26H,3,5,10-11,16H2,1-2H3,(H,25,27)
PubChem CID12985495
ChEMBLCHEMBL476341
IUPHARN/A
BindingDB50263662
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.6 nMPMID18778943BindingDB,ChEMBL
Emax51.0 %PMID18778943ChEMBL
Imax51.5 %PMID18778943ChEMBL
Kb2.2 nMPMID18778943ChEMBL
Ki0.28 nMPMID18778943BindingDB,ChEMBL
Ki0.28 nMPMID18778943PDSP

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