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	CHEMBL1813276
Molecular formula	C28H24ClFN2O5
IUPAC name	2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
Molecular weight	522.957
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.7
Synonyms	BDBM50350353 SCHEMBL5646389
Inchi Key	ZTQFWIHDGMZBBP-IBGZPJMESA-N
Inchi ID	InChI=1S/C28H24ClFN2O5/c1-16-21(13-27(33)34)22-11-17(30)7-10-24(22)32(16)28(35)20-9-8-18(12-23(20)29)36-15-19-14-31(2)25-5-3-4-6-26(25)37-19/h3-12,19H,13-15H2,1-2H3,(H,33,34)/t19-/m0/s1
PubChem CID	53358922
ChEMBL	CHEMBL1813276
IUPHAR	N/A
BindingDB	50350353
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
437150	Prostacyclin receptor	P43119	PTGIR	Homo sapiens (Human)	386
437152	Prostaglandin D2 receptor	P70263	Ptgdr	Mus musculus (Mouse)	357
437153	Prostaglandin E2 receptor EP1 subtype	P35375	Ptger1	Mus musculus (Mouse)	405
437157	Prostaglandin E2 receptor EP2 subtype	Q62053	Ptger2	Mus musculus (Mouse)	362
437151	Prostaglandin E2 receptor EP3 subtype	P30557	Ptger3	Mus musculus (Mouse)	365
437155	Prostaglandin E2 receptor EP4 subtype	P32240	Ptger4	Mus musculus (Mouse)	513
437156	Prostaglandin F2-alpha receptor	P43117	Ptgfr	Mus musculus (Mouse)	366
437154	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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