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

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-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 ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●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

NameOxytocin receptor
SpeciesRattus norvegicus (Rat)
GeneOxtr
SynonymOT receptor
OT-R
OTR
DiseaseN/A for non-human GPCRs
Length388
Amino acid sequenceMEGTPAANWSVELDLGSGVPPGEEGNRTAGPPQRNEALARVEVAVLCLILFLALSGNACVLLALRTTRHKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLGTWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYVTWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAAEGNDAAGGAGRAALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDVNAPKEASAFIIAMLLASLNSCCNPWIYMLFTGHLFHELVQRFFCCSARYLKGSRPGETSVSKKSNSSTFVLSRRSSSQRSCSQPSSA
UniProtP70536
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3996
IUPHAR369
DrugBankN/A

Ligand

NameCHEMBL115277
Molecular formulaC25H28O8
IUPAC name[2-[(1S)-1-acetyloxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] acetate
Molecular weight456.491
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.4
SynonymsBDBM50281513
Acetic acid 9-((S)-1-acetoxy-3-methyl-butyl)-8-methoxy-3-methyl-7-oxo-5H,7H-6,12-dioxa-dibenzo[a,d]cycloocten-1-yl ester
Inchi KeyCKZIYLVZONHALO-FQEVSTJZSA-N
Inchi IDInChI=1S/C25H28O8/c1-13(2)9-20(31-15(4)26)18-7-8-19-22(24(18)29-6)25(28)30-12-17-10-14(3)11-21(23(17)33-19)32-16(5)27/h7-8,10-11,13,20H,9,12H2,1-6H3/t20-/m0/s1
PubChem CID44342185
ChEMBLCHEMBL115277
IUPHARN/A
BindingDB50281513
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC505000.0 nM, Bioorg. Med. Chem. Lett., (1993) 3:2:337BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417