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	AC1LDEG2
Molecular formula	C20H15BrN2O7
IUPAC name	2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
Molecular weight	475.251
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.4
Synonyms	5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-(furan-2-ylcarbonyl)-3-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one CHEMBL1307438 MLS002583263 (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[furan-2-yl(hydroxy)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione C20H15BrN2O7 STK905476 877791-08-7 HMS2323N03 AKOS005183680 MolPort-000-777-643 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-(2-furylcarbonyl)-3-hydroxy-1-(5-methyl-3-isoxazolyl)-1,5-dihydro-2H-pyrrol-2-one STL048658 AB00401659-07 MCULE-2828552187 AKOS005701970 MolPort-002-634-768 [ Show all ]
Inchi Key	CJDXMEZNQPGKSA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H15BrN2O7/c1-9-6-14(22-30-9)23-16(10-7-11(21)17(24)13(8-10)28-2)15(19(26)20(23)27)18(25)12-4-3-5-29-12/h3-8,16,24,26H,1-2H3
PubChem CID	665729
ChEMBL	CHEMBL1307438
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
468222	fMet-Leu-Phe receptor	P21462	FPR1	Homo sapiens (Human)	350

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