Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA FASPR

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

You can:

GPCR

Name5-hydroxytryptamine receptor 1A
SpeciesHomo sapiens (Human)
GeneHTR1A
Synonym5-HT1A receptor
ADRB2RL1
ADRBRL1
serotonin receptor 1A
5-HT1A
[ Show all ]
DiseaseMajor depressive disorder; Episode; Anxiety
Migraine
Mood disorder
Pain
Parkinson's disease
[ Show all ]
Length422
Amino acid sequenceMDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProtP08908
Protein Data BankN/A
GPCR-HGmod modelP08908
3D structure modelThis predicted structure model is from GPCR-EXP P08908.
BioLiPN/A
Therapeutic Target DatabaseT78709
ChEMBLCHEMBL214
IUPHAR1
DrugBankBE0000291

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
EC50<1000.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:7:663BindingDB,ChEMBL
IC50398.0 nMN/ABindingDB
IC50398.11 nMPMID7752204, Bioorg. Med. Chem. Lett., (1995) 5:22:2649BindingDB,ChEMBL
IC50501.0 nMPMID7752204BindingDB
IC50501.19 nMPMID7752204ChEMBL
IC50540.0 -Bioorg. Med. Chem. Lett., (1996) 6:15:1825ChEMBL
IC50540.0 nMN/ABindingDB
Kd398.11 nMPMID19754201ChEMBL
Ki230.0 nMPMID9986723BindingDB,ChEMBL
Ki255.0 nMPMID8382063PDSP,BindingDB
Ki257.03 nMPMID7984267PDSP,BindingDB
Ki330.0 nMPMID8071931, PMID8568822BindingDB,ChEMBL
Ki341.0 nMPMID9632349, PMID8941384ChEMBL
Ki341.0 nMPMID9632349, PMID8941384BindingDB
Ki407.0 nMPMID9871581BindingDB
Ki407.1 nMPMID9871581ChEMBL
Ki440.0 nM, PMID8960551, Bioorg. Med. Chem. Lett., (1995) 5:7:663, PMID7658447BindingDB,ChEMBL
Ki1000.0 nMPMID10193663IUPHAR
Ki1023.29 nMPMID7984267PDSP,BindingDB
pKD5.5 -PMID8515429ChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218