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	BRN 1229021
Molecular formula	C17H20N4O2
IUPAC name	7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Molecular weight	312.373
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.5
Synonyms	7-Benzyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione DTXSID30207181 1-Methyl-3-isobutyl-7-benzylxanthine AC1MIBV6 58481-23-5 7-Benzyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione(7-benzyl-IBMX) LS-127034 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-7-(phenylmethyl)- BDBM50014255 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione CHEMBL26606 7-benzyl-3-isobutyl-1-methylxanthine Xanthine, 7-benzyl-3-isobutyl-1-methyl- [ Show all ]
Inchi Key	GNMXTSLAYORZNW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
PubChem CID	3041753
ChEMBL	CHEMBL26606
IUPHAR	N/A
BindingDB	50014255
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
100690	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
100691	Adenosine receptor A2a	P46616	ADORA2A	Cavia porcellus (Guinea pig)	409

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