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	CHEMBL3908870
Molecular formula	C19H26N2O2
IUPAC name	1-[4-(1,3-dihydroisoindol-2-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
Molecular weight	314.429
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.2
Synonyms	BDBM50199137 SCHEMBL20358602
Inchi Key	HWHPJDOZGZLVJB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H26N2O2/c1-19(2)11-17(22)21(18(23)12-19)10-6-5-9-20-13-15-7-3-4-8-16(15)14-20/h3-4,7-8H,5-6,9-14H2,1-2H3
PubChem CID	134133064
ChEMBL	CHEMBL3908870
IUPHAR	N/A
BindingDB	50199137
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
549465	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
549473	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
549470	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
549471	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
549468	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
549469	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
549466	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
549472	D(4) dopamine receptor	P30729	Drd4	Rattus norvegicus (Rat)	387
549467	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487

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