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	BAS 00662566
Molecular formula	C8H12N4O3S
IUPAC name	propan-2-yl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate
Molecular weight	244.269
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	0.2
Synonyms	MolPort-000-654-261 SR-01000405510-1 303794-19-6 HMS2691M23 propan-2-yl 2-[(5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]acetate ZINC13570903 AKOS005632191 methylethyl 2-[(5-oxo-3-thioxo-2H,4H-1,2,4-triazin-6-yl)amino]acetate SMR000274692 CHEMBL1349621 MolPort-005-971-350 ST070742 AC1LE8SB ISOPROPYL ((5-OXO-3-THIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-6-YL)AMINO)ACETATE propan-2-yl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate MLS000714713 SR-01000405510 (5-Oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-ylamino)-acetic acid isoprop HMS1608P17 Oprea1_045329 STK857462 AKOS000519904 MCULE-9935850070 propan-2-yl N-(5-hydroxy-3-sulfanyl-1,2,4-triazin-6-yl)glycinate [ Show all ]
Inchi Key	AALJFFRFEBGHPM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C8H12N4O3S/c1-4(2)15-5(13)3-9-6-7(14)10-8(16)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,16)
PubChem CID	682221
ChEMBL	CHEMBL1349621
IUPHAR	N/A
BindingDB	N/A
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
299	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
300	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757
298	Relaxin receptor 2	Q8WXD0	RXFP2	Homo sapiens (Human)	754
297	Vasopressin V1b receptor	P47901	AVPR1B	Homo sapiens (Human)	424

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