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GPCR

Name5-hydroxytryptamine receptor 1B
SpeciesHomo sapiens (Human)
GeneHTR1B
Synonym5-HT1B receptor
5-HT-1B
5-HT-1D-beta
5-HT1B
Serotonin 1D beta receptor
[ Show all ]
DiseaseChronic schizophrenics
Major depressive disorder
Migraine headaches
Mood disorder
Psychotic disorders
[ Show all ]
Length390
Amino acid sequenceMEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProtP28222
Protein Data Bank4iar, 6g79, 5v54
GPCR-HGmod modelP28222
3D structure modelThis structure is from PDB ID 4iar.
BioLiPBL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target DatabaseT07806
ChEMBLCHEMBL1898
IUPHAR2
DrugBankBE0000797

Ligand

NameCHEMBL198488
Molecular formulaC31H33N7O
IUPAC name4-[5-ethyl-4-[8-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl]pyrazol-1-yl]benzonitrile
Molecular weight519.653
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.7
SynonymsBDBM50410425
Inchi KeyAMELELHWAJMSSS-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H33N7O/c1-4-28-27(20-34-38(28)25-7-5-22(19-32)6-8-25)31(39)37-12-10-24-17-23-9-11-33-30(26(23)18-29(24)37)36-15-13-35(14-16-36)21(2)3/h5-9,11,17-18,20-21H,4,10,12-16H2,1-3H3
PubChem CID44404260
ChEMBLCHEMBL198488
IUPHARN/A
BindingDB50410425
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki3.98 nMPMID16039851BindingDB
Ki3.981 nMPMID16039851ChEMBL

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