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	CHEMBL1813116
Molecular formula	C29H28N2O5
IUPAC name	2-[2,5-dimethyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
Molecular weight	484.552
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM50350367 SCHEMBL5645491
Inchi Key	JMJJALVWBXMBRZ-QFIPXVFZSA-N
Inchi ID	InChI=1S/C29H28N2O5/c1-18-8-13-25-24(14-18)23(15-28(32)33)19(2)31(25)29(34)20-9-11-21(12-10-20)35-17-22-16-30(3)26-6-4-5-7-27(26)36-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1
PubChem CID	10277744
ChEMBL	CHEMBL1813116
IUPHAR	N/A
BindingDB	50350367
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
154459	Prostacyclin receptor	P43119	PTGIR	Homo sapiens (Human)	386
154462	Prostaglandin D2 receptor	P70263	Ptgdr	Mus musculus (Mouse)	357
154463	Prostaglandin E2 receptor EP1 subtype	P35375	Ptger1	Mus musculus (Mouse)	405
154458	Prostaglandin E2 receptor EP2 subtype	Q62053	Ptger2	Mus musculus (Mouse)	362
154461	Prostaglandin E2 receptor EP3 subtype	P30557	Ptger3	Mus musculus (Mouse)	365
154465	Prostaglandin E2 receptor EP4 subtype	P32240	Ptger4	Mus musculus (Mouse)	513
154464	Prostaglandin F2-alpha receptor	P43117	Ptgfr	Mus musculus (Mouse)	366
154460	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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