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	SCHEMBL1279302
Molecular formula	C20H20N6O4
IUPAC name	1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione
Molecular weight	408.418
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	1.9
Synonyms	CHEMBL3921539 US9247759, 9-8 BDBM211251 HHNBWUXXSNQVLG-UHFFFAOYSA-N 1-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1h-pyrazol-4-yl)-3-phenethyl-1,3,5-triazinane-2,4,6-trione
Inchi Key	HHNBWUXXSNQVLG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H20N6O4/c1-13-17(14(2)30-23-13)12-24-11-16(10-21-24)26-19(28)22-18(27)25(20(26)29)9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,27,28)
PubChem CID	57422422
ChEMBL	CHEMBL3921539
IUPHAR	N/A
BindingDB	211251
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
520176	Taste receptor type 2 member 8	Q9NYW2	TAS2R8	Homo sapiens (Human)	309

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