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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

NameCGS 12066B
Molecular formulaC17H17F3N4
IUPAC name4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
Molecular weight334.346
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.0
Synonyms7-Trifluoromethyl-4-(4-methyl-1-piperazinyl)pyrrolo-[1,2-a]quinoxaline maleate salt
CAS_109028-10-6
CGS-12066B
FT-0708356
NCGC00015180-02
[ Show all ]
Inchi KeyLXFHSCDLMBZYKY-UHFFFAOYSA-N
Inchi IDInChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
PubChem CID2689
ChEMBLCHEMBL27403
IUPHAR109
BindingDB81497
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki0.04 nMPMID7984267, PMID1315531BindingDB
Ki1.99526 - 7.94328 nMPMID1565658, PMID10513577IUPHAR
Ki2.08 nMPMID7984267BindingDB
Ki2.9 nMPMID1565658BindingDB
Ki10.0 nMPMID7984267BindingDB

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