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 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

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

NameCHEMBL24444
Molecular formulaC13H16N4O2
IUPAC name1-methyl-3-(2-methylpropyl)-7-prop-2-ynylpurine-2,6-dione
Molecular weight260.297
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP1.1
Synonyms7-(2-Propynyl)-3-(2-methylpropyl)-1-methylxanthine
3-Isobutyl-1-methyl-7-prop-2-ynyl-3,7-dihydro-purine-2,6-dione
BDBM50025577
Inchi KeyMUSTVNJHZLJTNU-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H16N4O2/c1-5-6-16-8-14-11-10(16)12(18)15(4)13(19)17(11)7-9(2)3/h1,8-9H,6-7H2,2-4H3
PubChem CID44274635
ChEMBLCHEMBL24444
IUPHARN/A
BindingDB50025577
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
214637Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
214636Adenosine receptor A2aP46616ADORA2ACavia porcellus (Guinea pig)409

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