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	BDBM40401
Molecular formula	C24H27NO5
IUPAC name	4-benzoyl-1-hexyl-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
Molecular weight	409.482
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.4
Synonyms	(4Z)-1-hexyl-5-(3-methoxy-4-oxidanyl-phenyl)-4-[oxidanyl(phenyl)methylidene]pyrrolidine-2,3-dione (4Z)-1-hexyl-5-(4-hydroxy-3-methoxy-phenyl)-4-[hydroxy(phenyl)methylene]pyrrolidine-2,3-quinone cid_5291143
Inchi Key	CRBWSCQTBBPMTG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H27NO5/c1-3-4-5-9-14-25-21(17-12-13-18(26)19(15-17)30-2)20(23(28)24(25)29)22(27)16-10-7-6-8-11-16/h6-8,10-13,15,20-21,26H,3-5,9,14H2,1-2H3
PubChem CID	91896444
ChEMBL	N/A
IUPHAR	N/A
BindingDB	40401
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
48663	fMet-Leu-Phe receptor	P21462	FPR1	Homo sapiens (Human)	350
48662	N-formyl peptide receptor 2	P25090	FPR2	Homo sapiens (Human)	351

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