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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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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

Namesumatriptan
Molecular formulaC14H21N3O2S
IUPAC name1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Molecular weight295.401
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP0.9
Synonyms103628-46-2
Sumatran
Sumax
Sumatriptanum
Sumatriptanum [INN-Latin]
[ Show all ]
Inchi KeyKQKPFRSPSRPDEB-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
PubChem CID5358
ChEMBLCHEMBL128
IUPHAR54
BindingDB50005835
DrugBankDB00669

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC5038.0 nMPMID9871581BindingDB
EC5038.3 nMPMID9871581ChEMBL
EC5077.0 nMPMID8960551BindingDB,ChEMBL
IC500.5012 nMPMID11262079ChEMBL
IC5010.0 nMPMID10585208BindingDB,ChEMBL
IC5011.0 nMPMID10052975, PMID10052976BindingDB,ChEMBL
IC5016.0 nMPMID9357515, PMID9357514BindingDB,ChEMBL
IC5027.0 nMPMID9357515BindingDB,ChEMBL
Ki1.2 nMPMID8935801PDSP,BindingDB
Ki1.99 nMPMID7984267PDSP,BindingDB
Ki2.0 nMPMID1315531PDSP,BindingDB
Ki3.4 nMPMID1565658PDSP,BindingDB
Ki5.5 nMPMID8071931BindingDB,ChEMBL
Ki7.7 nMPMID14741277, PMID14505640BindingDB,ChEMBL
Ki7.76 nMPMID7984267PDSP,BindingDB
Ki7.94 - 316.0 nMPMID10611634, PMID10193663, PMID1565658, PMID8863519, PMID10513577, PMID11040052, PMID8967979IUPHAR
Ki9.1 nMPMID18507369PDSP
Ki9.1 nMPMID18507369BindingDB,ChEMBL
Ki9.33 nMPMID7984267PDSP,BindingDB
Ki9.6 nMPMID9986723BindingDB,ChEMBL
Ki10.0 nMPMID8568822BindingDB,ChEMBL
Ki10.96 nMPMID7984267PDSP,BindingDB
Ki19.0 nMPMID9871581BindingDB
Ki19.1 nMPMID9871581ChEMBL
Ki22.0 nMPMID8941384BindingDB,ChEMBL
Ki23.0 nMPMID7658447BindingDB
Ki23.1 nMPMID8960551, PMID7658447BindingDB,ChEMBL
Ki24.0 nMPMID8941384BindingDB,ChEMBL
Ki25.11 nMPMID10611634PDSP,BindingDB
Ki28.0 nMPMID9303569PDSP,BindingDB
Ki36.0 nMPMID10853656BindingDB,ChEMBL
Ki47.9 nMPMID10937729ChEMBL
Ki48.0 nMPMID10937729BindingDB
Ki60.0 nMPMID9303569PDSP,BindingDB
Ki61.65 nMPMID7984267PDSP,BindingDB
pD25.7 -PMID9871581ChEMBL
Selectivity2.2 -PMID14505640ChEMBL

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