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	CHEMBL368092
Molecular formula	C18H21N9O2
IUPAC name	2-(furan-2-yl)-5-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Molecular weight	395.427
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	1.6
Synonyms	BDBM50163418 SCHEMBL5418348 2-Furan-2-yl-N5-[1-(5-methyl-isoxazol-3-ylmethyl)-piperidin-4-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Inchi Key	ACTNRWABPDYOKF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H21N9O2/c1-11-9-13(25-29-11)10-26-6-4-12(5-7-26)20-17-22-16(19)27-18(23-17)21-15(24-27)14-3-2-8-28-14/h2-3,8-9,12H,4-7,10H2,1H3,(H3,19,20,21,22,23,24)
PubChem CID	11383873
ChEMBL	CHEMBL368092
IUPHAR	N/A
BindingDB	50163418
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
1897	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410

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