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	CHEMBL1813119
Molecular formula	C29H28N2O6
IUPAC name	2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
Molecular weight	500.551
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.2
Synonyms	SCHEMBL5644909 BDBM50350370
Inchi Key	WMUFBYGHMKJROO-QFIPXVFZSA-N
Inchi ID	InChI=1S/C29H28N2O6/c1-18-23(15-28(32)33)24-14-21(35-3)12-13-25(24)31(18)29(34)19-8-10-20(11-9-19)36-17-22-16-30(2)26-6-4-5-7-27(26)37-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1
PubChem CID	10185382
ChEMBL	CHEMBL1813119
IUPHAR	N/A
BindingDB	50350370
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
377240	Prostacyclin receptor	P43119	PTGIR	Homo sapiens (Human)	386
377235	Prostaglandin D2 receptor	P70263	Ptgdr	Mus musculus (Mouse)	357
377238	Prostaglandin E2 receptor EP1 subtype	P35375	Ptger1	Mus musculus (Mouse)	405
377239	Prostaglandin E2 receptor EP2 subtype	Q62053	Ptger2	Mus musculus (Mouse)	362
377236	Prostaglandin E2 receptor EP3 subtype	P30557	Ptger3	Mus musculus (Mouse)	365
377237	Prostaglandin E2 receptor EP4 subtype	P32240	Ptger4	Mus musculus (Mouse)	513

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