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	CHEMBL71091
Molecular formula	C18H26N2O
IUPAC name	8-(dipropylamino)-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one
Molecular weight	286.419
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.3
Synonyms	8-Dipropylamino-1,3,6,7,8,9-hexahydro-benzo[e]indol-2-one BDBM50035308 8-(Dipropylamino)-6,7,8,9-tetrahydro-1H-benz[e]indol-2(3H)-one
Inchi Key	BWVZSNTTXZIRLY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H26N2O/c1-3-9-20(10-4-2)14-7-5-13-6-8-17-16(15(13)11-14)12-18(21)19-17/h6,8,14H,3-5,7,9-12H2,1-2H3,(H,19,21)
PubChem CID	10016864
ChEMBL	CHEMBL71091
IUPHAR	N/A
BindingDB	50035308
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
34783	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
34781	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390
34780	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
34779	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
34782	D(3) dopamine receptor	P19020	Drd3	Rattus norvegicus (Rat)	446

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