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 EM-Refiner

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

You can:

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

Name5-METHOXYTRYPTAMINE
Molecular formulaC11H14N2O
IUPAC name2-(5-methoxy-1H-indol-3-yl)ethanamine
Molecular weight190.246
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP0.5
Synonyms08M071
1H-Indole-3-ethanamine, 5-methoxy-
1H-Indole-3-ethanamine, 5-methoxy- (9CI)
2-(5-METHOXY-1H-INDOL-3-YL)-ETHYLAMINE
2-(5-Methoxy-1H-Indol-3-Yl)Ethan-1-Amine
[ Show all ]
Inchi KeyJTEJPPKMYBDEMY-UHFFFAOYSA-N
Inchi IDInChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
PubChem CID1833
ChEMBLCHEMBL8165
IUPHAR107
BindingDB82087
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki0.75 nMPMID7984267, PMID1315531PDSP,BindingDB
Ki3.5 nMPMID8568822BindingDB,ChEMBL
Ki4.8 nMPMID1565658PDSP,BindingDB
Ki31.6228 - 50.1187 nMPMID1565658, PMID8863519IUPHAR
Ki33.88 nMPMID7984267PDSP,BindingDB
Ki35.0 nMPMID9303569PDSP,BindingDB
Ki38.0 nMPMID9303569PDSP,BindingDB

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