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 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

Name5-Carboxamidotryptamine
Molecular formulaC11H13N3O
IUPAC name3-(2-aminoethyl)-1H-indole-5-carboxamide
Molecular weight203.245
Hydrogen bond acceptor2
Hydrogen bond donor3
XlogP-0.6
Synonyms1H-Indole-5-carboxamide, 3-(2-aminoethyl)-
1H-Indole-5-carboxamide,3-(2-aminoethyl)-
3-(2-AMINO-ETHYL)-1H-INDOLE-5-CARBOXYLIC ACID AMIDE
3-(2-aminoethyl)-1H-indole-5-carboxamide
3-(2-aminoethyl)-1h-indole-5-carboxylic acid amide
[ Show all ]
Inchi KeyWKZLNEWVIAGNAW-UHFFFAOYSA-N
Inchi IDInChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
PubChem CID1809
ChEMBLCHEMBL18840
IUPHAR4
BindingDB21392
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
%max96.0 -PMID18817363ChEMBL
IC500.2951 nMBioorg. Med. Chem. Lett., (1994) 4:10:1207ChEMBL
IC500.3 nMN/ABindingDB
Kd0.3981 nMPMID19754201ChEMBL
Ki0.0501187 - 0.398107 nMPMID1386736, PMID9760039, PMID9550290, PMID9205951IUPHAR
Ki0.2 nMPMID2078271BindingDB
Ki>0.3 nMPMID10753471ChEMBL
Ki0.34 nMPMID7984267PDSP,BindingDB
Ki0.39 nMHoyer et al., PMID1986PDSP
Ki0.4 nMHoyer et al., PMID1986PDSP
Ki0.52 nMPMID7984267PDSP,BindingDB
Ki0.53 nMPMID8461029PDSP
Ki0.631 nMPMID14613313ChEMBL
Ki0.85 nMPMID7984267PDSP
Ki17.37 nMPMID7984267PDSP,BindingDB
Ki17.5 nMPMID8461029PDSP,BindingDB
Max96.0 %PMID10514291, PMID10425105ChEMBL
pD28.45 -PMID10514291, PMID10425105, PMID18817363ChEMBL
pKD9.5 -PMID8515429ChEMBL

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