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	5-(4-fluorophenyl)-4-(furan-2-ylcarbonyl)-3-hydroxy-1-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,5-dihydro-2H-pyrrol-2-one
Molecular formula	C18H12FN3O4S2
IUPAC name	2-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
Molecular weight	417.429
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.7
Synonyms	(4E)-5-(4-fluorophenyl)-4-[furan-2-yl(hydroxy)methylidene]-1-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione CHEMBL1344160 874129-08-5 MolPort-000-522-231 AKOS016310152 STK911616 5-(4-fluorophenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one HMS2960B20 AKOS002264302 MolPort-000-811-556 MCULE-1140861217 AKOS005513697 STK592027 [ Show all ]
Inchi Key	AFBCHFOZLYMPJU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H12FN3O4S2/c1-27-18-21-20-17(28-18)22-13(9-4-6-10(19)7-5-9)12(15(24)16(22)25)14(23)11-3-2-8-26-11/h2-8,13,24H,1H3
PubChem CID	16445815
ChEMBL	CHEMBL1344160
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
4011	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757

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