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

NameCHEMBL598995
Molecular formulaC29H33NO4
IUPAC name3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
Molecular weight459.586
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP6.0
SynonymsBDBM50307412
SCHEMBL2983379
3-[2-({[3-Methyl-1-(4-methylphenyl)butyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
Inchi KeyCDBREVYLTWFNCI-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H33NO4/c1-20(2)17-27(24-12-9-21(3)10-13-24)30-29(33)26-18-22(11-14-23(26)15-16-28(31)32)19-34-25-7-5-4-6-8-25/h4-14,18,20,27H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)
PubChem CID23017126
ChEMBLCHEMBL598995
IUPHARN/A
BindingDB50307412
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39141Prostaglandin E2 receptor EP3 subtypeP30557Ptger3Mus musculus (Mouse)365

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