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

I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threapp 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 TripletRes 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 ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

GPCR

Name5-hydroxytryptamine receptor 1A
SpeciesHomo sapiens (Human)
GeneHTR1A
Synonym5-HT-1A
5-HT1A
serotonin receptor 1A
5-HT1A receptor
5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled
[ Show all ]
DiseaseUrinary incontinence
Generalized anxiety disorder
Generalized anxiety disorder; Social phobia
Hypertension
Hypoactive sexual desire disorder
[ 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

NameCHEMBL3264371
Molecular formulaC21H21F2N5O
IUPAC nameN-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]quinoxaline-2-carboxamide
Molecular weight397.43
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.6
SynonymsBDBM50010504
Inchi KeyACOGYNPKOWYKEV-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H21F2N5O/c22-15-11-16(23)13-17(12-15)28-9-7-27(8-10-28)6-5-24-21(29)20-14-25-18-3-1-2-4-19(18)26-20/h1-4,11-14H,5-10H2,(H,24,29)
PubChem CID90655808
ChEMBLCHEMBL3264371
IUPHARN/A
BindingDB50010504
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki11.0 nMPMID24900840BindingDB
Ki11.1 nMPMID24900840ChEMBL

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