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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

NameCHEMBL359576
Molecular formulaC33H30F3NO3
IUPAC name[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
Molecular weight545.602
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP7.5
SynonymsBDBM50155731
[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-trifluoromethyl-phenyl)-methanone
Inchi KeyBSSICMYUFHYRBH-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H30F3NO3/c1-39-30-19-25-17-18-37(32(38)24-13-15-26(16-14-24)33(34,35)36)29(28(25)21-31(30)40-2)20-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,19,21,27,29H,17-18,20H2,1-2H3
PubChem CID44396100
ChEMBLCHEMBL359576
IUPHARN/A
BindingDB50155731
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50810.0 nMPMID15501061BindingDB,ChEMBL

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