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:

Ligand

NameCHEMBL81817
Molecular formulaC22H24N2O5
IUPAC name2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid
Molecular weight396.443
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP3.8
SynonymsBDBM50039477
2-[4-[3-[2-Ethyl-5-hydroxy-4-(1H-pyrazol-3-yl)phenoxy]propoxy]phenyl]acetic acid
(4-{3-[2-Ethyl-5-hydroxy-4-(1H-pyrazol-3-yl)-phenoxy]-propoxy}-phenyl)-acetic acid
2-(4-(3-(2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy)propoxy)phenyl)acetic acid
Inchi KeyDUCALGCVCVJWDG-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H24N2O5/c1-2-16-13-18(19-8-9-23-24-19)20(25)14-21(16)29-11-3-10-28-17-6-4-15(5-7-17)12-22(26)27/h4-9,13-14,25H,2-3,10-12H2,1H3,(H,23,24)(H,26,27)
PubChem CID135507183
ChEMBLCHEMBL81817
IUPHARN/A
BindingDB50039477
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
559459Leukotriene B4 receptor 1Q15722LTB4RHomo sapiens (Human)352

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