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	CHEMBL3220050
Molecular formula	C16H20N4O14P2
IUPAC name	[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(4-nitrophenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular weight	554.298
Hydrogen bond acceptor	14
Hydrogen bond donor	6
XlogP	-3.6
Synonyms	N/A
Inchi Key	HFBYGNURQMHJFJ-NMFUWQPSSA-N
Inchi ID	InChI=1S/C16H20N4O14P2/c21-13-11(8-32-36(29,30)34-35(26,27)28)33-15(14(13)22)19-6-5-12(17-16(19)23)18-31-7-9-1-3-10(4-2-9)20(24)25/h1-6,11,13-15,21-22H,7-8H2,(H,29,30)(H,17,18,23)(H2,26,27,28)/t11-,13-,14-,15-/m1/s1
PubChem CID	90666793
ChEMBL	CHEMBL3220050
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

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
113310	P2Y purinoceptor 2	P41231	P2RY2	Homo sapiens (Human)	377
113312	P2Y purinoceptor 4	P51582	P2RY4	Homo sapiens (Human)	365
113311	P2Y purinoceptor 6	Q15077	P2RY6	Homo sapiens (Human)	328

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