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	CHEMBL512257
Molecular formula	C20H18N6O2
IUPAC name	2-[5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-5-phenylpyrazine
Molecular weight	374.404
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	1.2
Synonyms	2-(5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-4H-1,2,4-triazol-3-yl)-5-phenylpyrazine BDBM50262208
Inchi Key	CEKVKDRXUDAAKU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H18N6O2/c1-27-13-18-24-25-20(26(18)15-8-9-19(28-2)23-10-15)17-12-21-16(11-22-17)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
PubChem CID	44577938
ChEMBL	CHEMBL512257
IUPHAR	N/A
BindingDB	50262208
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
39984	Oxytocin receptor	P30559	OXTR	Homo sapiens (Human)	389
39985	Vasopressin V1a receptor	P37288	AVPR1A	Homo sapiens (Human)	418
39982	Vasopressin V1b receptor	P47901	AVPR1B	Homo sapiens (Human)	424
39983	Vasopressin V2 receptor	P30518	AVPR2	Homo sapiens (Human)	371

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