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	CHEMBL604677
Molecular formula	C21H12N2O7
IUPAC name	2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
Molecular weight	404.334
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.3
Synonyms	2,3-Dihydro-2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxo-1H-isoindole-5-carboxylic acid BDBM50304580 STL508167 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid H2L 5765834 AC1LRB4E SR-01000219364 2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid ZINC1210352 420841-84-5 MolPort-002-166-934 AKOS024458388 SR-01000219364-1 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid Oprea1_676785 [ Show all ]
Inchi Key	HFYPTENHTPNXGP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
PubChem CID	1365686
ChEMBL	CHEMBL604677
IUPHAR	N/A
BindingDB	50304580
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
113882	Lysophosphatidic acid receptor 1	Q92633	LPAR1	Homo sapiens (Human)	364
113883	Lysophosphatidic acid receptor 3	Q9UBY5	LPAR3	Homo sapiens (Human)	353
113881	Lysophosphatidic acid receptor 5	Q9H1C0	LPAR5	Homo sapiens (Human)	372

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