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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

NameCHEMBL99987
Molecular formulaC22H24N2O2
IUPAC nameN-[2-(4-methoxy-1-phenylindol-2-yl)ethyl]cyclobutanecarboxamide
Molecular weight348.446
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP4.2
SynonymsN-[2-(1-Phenyl-4-methoxy-1H-indole-2-yl)ethyl]cyclobutanecarboxamide
Inchi KeyBWEXMUGOWBSZPR-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H24N2O2/c1-26-21-12-6-11-20-19(21)15-18(24(20)17-9-3-2-4-10-17)13-14-23-22(25)16-7-5-8-16/h2-4,6,9-12,15-16H,5,7-8,13-14H2,1H3,(H,23,25)
PubChem CID10893437
ChEMBLCHEMBL99987
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
IAr0.31 -PMID11520198ChEMBL
Ki114.82 nMPMID11520198ChEMBL

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