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	4490-74-8
Molecular formula	C12H13NO3
IUPAC name	2-(1-hydroxy-2-methylpropan-2-yl)isoindole-1,3-dione
Molecular weight	219.24
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.2
Synonyms	2-(1-hydroxy-2-methylpropan-2-yl)-1H-isoindole-1,3(2H)-dione AKOS003594849 MolPort-005-981-250 2-(1-hydroxy-2-methylpropan-2-yl)isoindoline-1,3-dione CHEMBL2262486 SCHEMBL534520 1H-Isoindole-1,3(2H)-dione, 2-(2-hydroxy-1,1-dimethylethyl)- FT-0711844 2-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione BVOZNWIHPNVREJ-UHFFFAOYSA-N NE48207 2-(1-hydroxy-2methylprop-2-yl)isoindole-1,3-dione DA-05769 ZINC348497 1H-Isoindole-1,3(2H)-dione,2-(2-hydroxy-1,1-dimethylethyl)- AC1LGVP1 MCULE-7732278236 2-(1-hydroxy-2-methylpropan-2-yl)isoindole-1,3-dione Oprea1_416521 2-(2-hydroxy-1,1-dimethyl-ethyl)-isoindole-1,3-dione EN300-74509 [ Show all ]
Inchi Key	BVOZNWIHPNVREJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H13NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-6,14H,7H2,1-2H3
PubChem CID	827789
ChEMBL	CHEMBL2262486
IUPHAR	N/A
BindingDB	N/A
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
442984	Histamine H1 receptor	P31389	HRH1	Cavia porcellus (Guinea pig)	488

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