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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

NameCHEMBL99502
Molecular formulaC14H17BrN2O2
IUPAC nameN-[2-(3-bromo-4-methoxy-1H-indol-2-yl)ethyl]propanamide
Molecular weight325.206
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP2.8
SynonymsN-[2-(3-Bromo-4-methoxy-1H-indole-2-yl)ethyl]propionamide
Inchi KeyABRWEOGOQNKJGM-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H17BrN2O2/c1-3-12(18)16-8-7-10-14(15)13-9(17-10)5-4-6-11(13)19-2/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)
PubChem CID10903463
ChEMBLCHEMBL99502
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IAr0.75 -PMID11520198ChEMBL
Ki144.54 nMPMID11520198ChEMBL

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