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	CHEMBL365696
Molecular formula	C28H26N2O5
IUPAC name	2-[2-methyl-1-[4-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
Molecular weight	470.525
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.0
Synonyms	{2-Methyl-1-[4-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethoxy)-benzoyl]-1H-indol-4-yl}-acetic acid BDBM50152510 SCHEMBL991638
Inchi Key	XECAIYOLUPUKEJ-JOCHJYFZSA-N
Inchi ID	InChI=1S/C28H26N2O5/c1-18-14-23-20(15-27(31)32)6-5-8-24(23)30(18)28(33)19-10-12-21(13-11-19)34-17-22-16-29(2)25-7-3-4-9-26(25)35-22/h3-14,22H,15-17H2,1-2H3,(H,31,32)/t22-/m1/s1
PubChem CID	10183680
ChEMBL	CHEMBL365696
IUPHAR	N/A
BindingDB	50152510
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
389454	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359
389455	Prostaglandin D2 receptor	P70263	Ptgdr	Mus musculus (Mouse)	357
389457	Prostaglandin E2 receptor EP1 subtype	P35375	Ptger1	Mus musculus (Mouse)	405
389458	Prostaglandin E2 receptor EP2 subtype	Q62053	Ptger2	Mus musculus (Mouse)	362
389456	Prostaglandin E2 receptor EP3 subtype	P30557	Ptger3	Mus musculus (Mouse)	365
389459	Prostaglandin E2 receptor EP4 subtype	P32240	Ptger4	Mus musculus (Mouse)	513

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