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	SMR000021507
Molecular formula	C23H20FN5O4S
IUPAC name	N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
Molecular weight	481.502
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.1
Synonyms	AC1MMRKR MCULE-5750553865 N-[[5-[[2-(4-fluoroanilino)-2-oxoethyl]thio]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-furancarboxamide MolPort-003-413-167 F0772-2451 N-[[5-[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide ZINC3632658 AKOS001759961 MLS000044097 N-{[5-({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide CHEMBL1309064 N-((5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide SR-01000542269 AB00156025-10 HMS2314K18 N-[[5-[[2-(4-fluoroanilino)-2-keto-ethyl]thio]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-furamide BDBM37736 MLS000878897 Oprea1_684909 cid_3243318 N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide SR-01000542269-1 [ Show all ]
Inchi Key	AYACUCITSRXJPL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H20FN5O4S/c1-32-18-6-3-2-5-17(18)29-20(13-25-22(31)19-7-4-12-33-19)27-28-23(29)34-14-21(30)26-16-10-8-15(24)9-11-16/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)
PubChem CID	3243318
ChEMBL	CHEMBL1309064
IUPHAR	N/A
BindingDB	37736
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
17266	fMet-Leu-Phe receptor	P21462	FPR1	Homo sapiens (Human)	350
17265	N-formyl peptide receptor 2	P25090	FPR2	Homo sapiens (Human)	351

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