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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

NameCHEMBL300729
Molecular formulaC13H15N3O4
IUPAC nameN-[2-(5-methoxy-7-nitro-1H-indol-3-yl)ethyl]acetamide
Molecular weight277.28
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP1.4
SynonymsN-[2-(5-methoxy-7-nitro-1H-indol-3-yl)ethyl]acetamide
SCHEMBL17108188
BDBM50112207
N-[2-(5-Methoxy-7-nitro-1H-indol-3-yl)-ethyl]-acetamide
Inchi KeyASWXVGFQQDLSDJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H15N3O4/c1-8(17)14-4-3-9-7-15-13-11(9)5-10(20-2)6-12(13)16(18)19/h5-7,15H,3-4H2,1-2H3,(H,14,17)
PubChem CID11065731
ChEMBLCHEMBL300729
IUPHARN/A
BindingDB50112207
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki29.0 nMPMID11960497BindingDB,ChEMBL

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