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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

NameCHEMBL341705
Molecular formulaC16H22N2O2
IUPAC nameN-[(3R)-1-(2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]butanamide
Molecular weight274.364
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP2.4
SynonymsN-[(R)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-butyramide
SCHEMBL6582401
BDBM50136396
N-[(3R)-1-(2,3-Dihydrobenzofuran-4-yl)-3-pyrrolidinyl]butanamide
Inchi KeyAUJCIORXQAONNC-GFCCVEGCSA-N
Inchi IDInChI=1S/C16H22N2O2/c1-2-4-16(19)17-12-7-9-18(11-12)14-5-3-6-15-13(14)8-10-20-15/h3,5-6,12H,2,4,7-11H2,1H3,(H,17,19)/t12-/m1/s1
PubChem CID44357899
ChEMBLCHEMBL341705
IUPHARN/A
BindingDB50136396
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki22.0 nMPMID14643330BindingDB
Ki22.3 nMPMID14643330ChEMBL

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