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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

NameCHEMBL162012
Molecular formulaC27H32N4O
IUPAC name4-methyl-N-[4-[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]benzamide
Molecular weight428.58
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP4.6
Synonyms4-Methyl-N-{4-[3-(2-pyrrolidin-1-yl-ethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl}-benzamide
BDBM50139504
Inchi KeyARNQZWHSIMTQHL-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H32N4O/c1-20-4-6-22(7-5-20)27(32)29-31-16-11-21(12-17-31)23-8-9-26-25(18-23)24(19-28-26)10-15-30-13-2-3-14-30/h4-9,11,18-19,28H,2-3,10,12-17H2,1H3,(H,29,32)
PubChem CID44376722
ChEMBLCHEMBL162012
IUPHARN/A
BindingDB50139504
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki63.0 nMPMID14741277BindingDB,ChEMBL

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