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

NameCHEMBL3948154
Molecular formulaC30H31FN2O4
IUPAC name2-[3-[5-fluoro-2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
Molecular weight502.586
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP1.7
SynonymsBDBM205790
SCHEMBL15056598
US9255090, 259
Inchi KeyAOKSVOPELCOYGT-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H31FN2O4/c1-32-13-11-20-5-3-4-6-21(20)27(32)17-29(34)33-14-12-23-25(18-33)22(8-9-26(23)31)24-15-19(16-30(35)36)7-10-28(24)37-2/h3-10,15,27H,11-14,16-18H2,1-2H3,(H,35,36)
PubChem CID89649030
ChEMBLCHEMBL3948154
IUPHARN/A
BindingDB205790
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536253Prostaglandin D2 receptor 2Q9Y5Y4PTGDR2Homo sapiens (Human)395

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