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	CHEMBL439378
Molecular formula	C16H28N2O16P2S
IUPAC name	[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylsulfanyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Molecular weight	598.406
Hydrogen bond acceptor	17
Hydrogen bond donor	9
XlogP	-5.5
Synonyms	BDBM50209664 diphosphoric acid 1-alpha-D-glucopyranosyl ester 2-((4''-methylthio)uridin-5''''-yl) ester
Inchi Key	AHJZJKHBHBHIPP-DKBMREHESA-N
Inchi ID	InChI=1S/C16H28N2O16P2S/c1-37-8-2-3-18(16(25)17-8)14-12(23)10(21)7(31-14)5-30-35(26,27)34-36(28,29)33-15-13(24)11(22)9(20)6(4-19)32-15/h2-3,6-15,19-24H,4-5H2,1H3,(H,17,25)(H,26,27)(H,28,29)/t6-,7-,8?,9-,10-,11+,12-,13-,14-,15-/m1/s1
PubChem CID	44422868
ChEMBL	CHEMBL439378
IUPHAR	N/A
BindingDB	50209664
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
5640	P2Y purinoceptor 14	Q15391	P2RY14	Homo sapiens (Human)	338

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