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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

NameCHEMBL269175
Molecular formulaC20H20N2O
IUPAC nameN-[2-(6H-isoindolo[2,1-a]indol-11-yl)ethyl]propanamide
Molecular weight304.393
Hydrogen bond acceptor1
Hydrogen bond donor1
XlogP3.4
SynonymsBDBM50086009
N-[2-(6H-Isoindolo[2,1-a]indol-11-yl)-ethyl]-propionamide
N-[2-(6H-Isoindolo[2,1-a]indole-11-yl)ethyl]propanamide
Inchi KeyCNNNRHUYINPODV-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H20N2O/c1-2-19(23)21-12-11-17-16-9-5-6-10-18(16)22-13-14-7-3-4-8-15(14)20(17)22/h3-10H,2,11-13H2,1H3,(H,21,23)
PubChem CID10518621
ChEMBLCHEMBL269175
IUPHARN/A
BindingDB50086009
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki17.4 nMPMID10737738BindingDB,ChEMBL
pRA2-1.71 -PMID12672242ChEMBL

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