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	CHEMBL296395
Molecular formula	C22H24N2O4
IUPAC name	2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]butyl]isoindole-1,3-dione
Molecular weight	380.444
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.9
Synonyms	2-[4-[[(5-Methoxy-3,4-dihydro-2H-1-benzopyran)-3-yl]amino]butyl]-1H-isoindole-1,3(2H)-dione SCHEMBL9304905 BDBM50036867 FVFQQWRAUZNCPU-UHFFFAOYSA-N 3-[N-(4-PHTHALIMIDOBUTYL)AMINO]-5-METHOXYCHROMAN CHEMBL1183429 2-[4-(5-Methoxy-chroman-3-ylamino)-butyl]-isoindole-1,3-dione; compound with oxalic acid LS-84561 [ Show all ]
Inchi Key	FVFQQWRAUZNCPU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N2O4/c1-27-19-9-6-10-20-18(19)13-15(14-28-20)23-11-4-5-12-24-21(25)16-7-2-3-8-17(16)22(24)26/h2-3,6-10,15,23H,4-5,11-14H2,1H3
PubChem CID	10429859
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50036867
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
88086	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
88083	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
88081	5-hydroxytryptamine receptor 2A	Q75Z89	HTR2A	Bos taurus (Bovine)	470
88084	Alpha-1A adrenergic receptor	P18130	ADRA1A	Bos taurus (Bovine)	466
88082	Alpha-2A adrenergic receptor	Q28838	ADRA2A	Bos taurus (Bovine)	452
88080	D(1A) dopamine receptor	Q95136	DRD1	Bos taurus (Bovine)	446
88085	D(2) dopamine receptor	P20288	DRD2	Bos taurus (Bovine)	444

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