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	SMR000046468
Molecular formula	C25H26N4O4S
IUPAC name	2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Molecular weight	478.567
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.1
Synonyms	MLS000829596 AC1LDDRI ST50417204 2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide MCULE-6755513286 2-{[4-(furan-2-ylmethyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide AC1Q45TW MolPort-001-854-876 CHEMBL1581045 STL057709 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide MLS000083118 849826-15-9 AKOS005710421 HMS2301H14 ZINC4295780 2-{4-(2-furylmethyl)-5-[(4-methylphenoxy)methyl](1,2,4-triazol-3-ylthio)}-N-(2 -methoxy-5-methylphenyl)acetamide [ Show all ]
Inchi Key	ACZVFGLWHWHMHB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H26N4O4S/c1-17-6-9-19(10-7-17)33-15-23-27-28-25(29(23)14-20-5-4-12-32-20)34-16-24(30)26-21-13-18(2)8-11-22(21)31-3/h4-13H,14-16H2,1-3H3,(H,26,30)
PubChem CID	665419
ChEMBL	CHEMBL1581045
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
2068	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
2067	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
2066	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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