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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 CASP14

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GPCR

Name5-hydroxytryptamine receptor 1D
SpeciesHomo sapiens (Human)
GeneHTR1D
SynonymSerotonin 1D alpha receptor
serotonin receptor 1D
HTRL
Htr1db
5-HT-1D
[ Show all ]
DiseaseAcute migraine
Epilepsy
Migraine headaches
Mood disorder
Migraine
[ Show all ]
Length377
Amino acid sequenceMSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
UniProtP28221
Protein Data BankN/A
GPCR-HGmod modelP28221
3D structure modelThis predicted structure model is from GPCR-EXP P28221.
BioLiPN/A
Therapeutic Target DatabaseT11072
ChEMBLCHEMBL1983
IUPHAR3
DrugBankBE0000659

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
EC504.3 nMPMID9986723BindingDB,ChEMBL
EC505.3 nMPMID14643336BindingDB,ChEMBL
EC5012.0 nMPMID10585208BindingDB,ChEMBL
EC5014.0 nMPMID10052975, PMID10052976BindingDB,ChEMBL
EC5016.0 nMPMID9357515, PMID9357514BindingDB,ChEMBL
EC5030.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:7:663BindingDB,ChEMBL
EC50220.0 nMPMID9632357BindingDB,ChEMBL
ED50317.0 nMPMID8071931ChEMBL
Efficacy100.0 %PMID9357515, PMID10585208ChEMBL
Emax93.0 %PMID9986723ChEMBL
IC502.951 nMPMID11262079ChEMBL
IC505.0 nMPMID9357515, PMID9357514BindingDB,ChEMBL
IC506.7 nMPMID10052975, PMID10052976BindingDB,ChEMBL
IC506.8 nMPMID10585208BindingDB,ChEMBL
IC5039.81 nMPMID7752204BindingDB,ChEMBL
IC50100.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:22:2649BindingDB,ChEMBL
IC502400.0 nMPMID9357515BindingDB,ChEMBL
Intrinsic activity0.83 -PMID7658443ChEMBL
Ki1.2 nMPMID18507369BindingDB,ChEMBL
Ki1.2 nMPMID18507369PDSP
Ki1.7 nMPMID8935801PDSP,BindingDB
Ki1.99 nMPMID10611634PDSP,BindingDB
Ki1.99 - 10.0 nMPMID10611634, PMID10193663, PMID1565658, PMID8967979, PMID1652050IUPHAR
Ki2.0 nMPMID9632349BindingDB,ChEMBL
Ki3.38 nMPMID7984267PDSP,BindingDB
Ki3.4 nMPMID14741277, PMID14505640BindingDB,ChEMBL
Ki3.7 nMPMID1652050PDSP,BindingDB
Ki3.71 nMPMID7984267PDSP,BindingDB
Ki4.4 nMPMID9986723BindingDB,ChEMBL
Ki5.5 nMPMID10937729BindingDB,ChEMBL
Ki5.7 nMPMID8941384BindingDB,ChEMBL
Ki7.7 nMPMID1565658PDSP,BindingDB
Ki8.4 nMPMID9303569PDSP,BindingDB
Ki8.5 nM, PMID8960551, Bioorg. Med. Chem. Lett., (1995) 5:7:663, PMID7658447BindingDB,ChEMBL
Ki8.6 nMPMID9871581BindingDB,ChEMBL
Ki11.0 nMPMID10853656BindingDB,ChEMBL
Ki23.0 nMN/ABindingDB
Ki23.1 nMBioorg. Med. Chem. Lett., (1995) 5:7:663ChEMBL
Ki30.0 nMPMID8941384BindingDB,ChEMBL
p[A50]6.6 -PMID7658443ChEMBL
Ratio3.8 -PMID8941384ChEMBL
Relative efficacy100.0 %PMID10052976ChEMBL
Selectivity ratio16.0 -PMID9357514ChEMBL

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