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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

NameCHEMBL194206
Molecular formulaC23H30FN5O2
IUPAC name4-(4-fluorophenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
Molecular weight427.524
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.7
SynonymsBDBM50173090
4-(4-Fluoro-phenyl)-piperazine-1-carboxylic acid [4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-amide
Inchi KeyAOENLUNXEDMDRT-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H30FN5O2/c1-26-9-11-28(12-10-26)21-17-19(5-8-22(21)31-2)25-23(30)29-15-13-27(14-16-29)20-6-3-18(24)4-7-20/h3-8,17H,9-16H2,1-2H3,(H,25,30)
PubChem CID44403098
ChEMBLCHEMBL194206
IUPHARN/A
BindingDB50173090
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki38.0 nMPMID16143528BindingDB
Ki38.3 nMPMID16143528ChEMBL

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