Zhang Lab

National University of Singapore

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL78317
Molecular formula	C23H30N4O3
IUPAC name	8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Molecular weight	410.518
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.4
Synonyms	151539-19-4 8-[(E)-2-(4-Methoxy-2,3-dimethyl-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione SCHEMBL7722750 BDBM50290169 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-, (E)- LS-126983 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (E)-8-(4-Methoxy-2,3-dimethylstyryl)-7-methyl-1,3-dipropylxanthine SCHEMBL7722747 AC1O68I0 [ Show all ]
Inchi Key	AUBIFWCPXCGRBT-ZRDIBKRKSA-N
Inchi ID	InChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+
PubChem CID	6448777
ChEMBL	CHEMBL78317
IUPHAR	N/A
BindingDB	50290169
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
14478	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
14477	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410

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