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

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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:

Ligand

NameCHEMBL303532
Molecular formulaC24H34O6S2
IUPAC name2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(3-methoxypropyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
Molecular weight482.65
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP2.8
Synonyms2-[3-[[(1R)-2beta-[(1E,3S)-3-Hydroxy-4-[3-(3-methoxypropyl)phenyl]-1-butenyl]-3alpha-hydroxy-5-oxocyclopentane-1alpha-yl]thio]propylthio]acetic acid
BDBM50101835
[3-((1R,2S,3R)-3-Hydroxy-2-{(E)-(S)-3-hydroxy-4-[3-(3-methoxy-propyl)-phenyl]-but-1-enyl}-5-oxo-cyclopentylsulfanyl)-propylsulfanyl]-acetic acid
Inchi KeyBXUOGPXKNVFXFX-AUMRBCJYSA-N
Inchi IDInChI=1S/C24H34O6S2/c1-30-10-3-7-17-5-2-6-18(13-17)14-19(25)8-9-20-21(26)15-22(27)24(20)32-12-4-11-31-16-23(28)29/h2,5-6,8-9,13,19-21,24-26H,3-4,7,10-12,14-16H2,1H3,(H,28,29)/b9-8+/t19-,20+,21-,24-/m1/s1
PubChem CID44303710
ChEMBLCHEMBL303532
IUPHARN/A
BindingDB50101835
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
35476Prostacyclin receptorP43119PTGIRHomo sapiens (Human)386
35480Prostaglandin E2 receptor EP1 subtypeP35375Ptger1Mus musculus (Mouse)405
35477Prostaglandin E2 receptor EP2 subtypeQ62053Ptger2Mus musculus (Mouse)362
35478Prostaglandin E2 receptor EP3 subtypeP30557Ptger3Mus musculus (Mouse)365
35479Prostaglandin E2 receptor EP4 subtypeP32240Ptger4Mus musculus (Mouse)513

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