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	CHEMBL2113626
Molecular formula	C20H23N7O5
IUPAC name	(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methylphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide
Molecular weight	441.448
Hydrogen bond acceptor	8
Hydrogen bond donor	5
XlogP	0.1
Synonyms	BDBM50454464
Inchi Key	DCWCIJXJORRPCS-QCUYGVNKSA-N
Inchi ID	InChI=1S/C20H23N7O5/c1-3-21-18(30)15-13(28)14(29)19(32-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-11-6-4-10(2)5-7-11/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1
PubChem CID	10503298
ChEMBL	CHEMBL2113626
IUPHAR	N/A
BindingDB	50454464
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
56806	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
56805	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
56804	Adenosine receptor A3	P28647	Adora3	Rattus norvegicus (Rat)	320

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