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	CHEMBL115608
Molecular formula	C16H24N4O4
IUPAC name	3-(1,3-dibutyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
Molecular weight	336.392
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.8
Synonyms	3-(1,3-Dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-propionic acid BDBM50037432 3-[(1,3-Dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin)-8-yl]propanoic acid
Inchi Key	BLBRCZMSXDKMIY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H24N4O4/c1-3-5-9-19-14-13(17-11(18-14)7-8-12(21)22)15(23)20(16(19)24)10-6-4-2/h3-10H2,1-2H3,(H,17,18)(H,21,22)
PubChem CID	11724565
ChEMBL	CHEMBL115608
IUPHAR	N/A
BindingDB	50037432
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
26375	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
26376	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
26374	Adenosine receptor A3	P28647	Adora3	Rattus norvegicus (Rat)	320

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