Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL92364
Molecular formulaC11H12N4O4
IUPAC name(E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoic acid
Molecular weight264.241
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP-0.1
SynonymsSCHEMBL7403407
DIPYUSYJTRLJJR-SNAWJCMRSA-N
BDBM50037430
8-(trans-2-Carboxyvinyl)-1,3,7-trimethylxanthine
8-[(E)-3-Hydroxy-3-oxo-1-propenyl]-1,3,7-trimethylxanthine
[ Show all ]
Inchi KeyDIPYUSYJTRLJJR-SNAWJCMRSA-N
Inchi IDInChI=1S/C11H12N4O4/c1-13-6(4-5-7(16)17)12-9-8(13)10(18)15(3)11(19)14(9)2/h4-5H,1-3H3,(H,16,17)/b5-4+
PubChem CID44322636
ChEMBLCHEMBL92364
IUPHARN/A
BindingDB50037430
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
60971Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
60970Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
60972Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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