Zhang Lab

University of Michigan

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

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	CHEMBL25373
Molecular formula	C11H14N4O4
IUPAC name	2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl acetate
Molecular weight	266.257
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	-0.6
Synonyms	ACMC-20m0yg 96474-41-8 1H-Purine-2,6-dione, 7-[2-(acetyloxy)ethyl]-3,7-dihydro-1,3-dimethyl- BDBM50025567 7-(2-Acetoxyethyl)-1,3-dimethylxanthine CTK3F2593 Acetic acid 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-ethyl ester 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl acetate 7-(beta-acetoxyethyl)theophylline DTXSID70659185 [ Show all ]
Inchi Key	CQKZJBMFMGGBHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H14N4O4/c1-7(16)19-5-4-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3
PubChem CID	44459944
ChEMBL	CHEMBL25373
IUPHAR	N/A
BindingDB	50025567
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
48179	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
48178	Adenosine receptor A2a	P46616	ADORA2A	Cavia porcellus (Guinea pig)	409
48180	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332

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