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	L-644698
Molecular formula	C21H31NO4S
IUPAC name	4-[3-[3-(3-hydroxyoctyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
Molecular weight	393.542
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.6
Synonyms	L-644,698 4-[3-[3-(3-hydroxyoctyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic Acid L644698 D0R2KL 4-{3-[3-(3-Hydroxyoctyl)-4-oxo-2-thiazolidinyl]propyl}benzoic Acid NDAXAJCKSWCWQI-UHFFFAOYSA-N GTPL1879 L000334 CHEMBL117168 SCHEMBL10789601 [ Show all ]
Inchi Key	NDAXAJCKSWCWQI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H31NO4S/c1-2-3-4-7-18(23)13-14-22-19(24)15-27-20(22)8-5-6-16-9-11-17(12-10-16)21(25)26/h9-12,18,20,23H,2-8,13-15H2,1H3,(H,25,26)
PubChem CID	9908595
ChEMBL	N/A
IUPHAR	1879
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
554367	Prostaglandin D2 receptor	Q9R261	Ptgdr	Rattus norvegicus (Rat)	357
554368	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359

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