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	4-(benzofuran-2-carbonyl)-3-hydroxy-5-phenyl-1-(thiazol-2-yl)-1H-pyrrol-2(5H)-one
Molecular formula	C22H14N2O4S
IUPAC name	3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
Molecular weight	402.424
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.6
Synonyms	MCULE-9118616956 AC1MYDXZ AKOS016080516 ST50118464 F3226-1381 4-(benzo[d]furan-2-ylcarbonyl)-3-hydroxy-5-phenyl-1-(1,3-thiazol-2-yl)-3-pyrro lin-2-one MolPort-000-230-212 AKOS002235700 STK854302 (4E)-4-[1-benzofuran-2-yl(hydroxy)methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione HMS2812J08 618369-74-7 MolPort-000-830-857 AKOS005630831 CHEMBL1428271 [ Show all ]
Inchi Key	IHVLIVWYCNWQOM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H14N2O4S/c25-19(16-12-14-8-4-5-9-15(14)28-16)17-18(13-6-2-1-3-7-13)24(21(27)20(17)26)22-23-10-11-29-22/h1-12,18,26H
PubChem CID	3830309
ChEMBL	CHEMBL1428271
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
133602	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
133601	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
479363	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
133600	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757
133599	Thyrotropin-releasing hormone receptor	P34981	TRHR	Homo sapiens (Human)	398

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