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	CHEMBL28499
Molecular formula	C19H18ClN3O2
IUPAC name	6-amino-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione
Molecular weight	355.822
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.7
Synonyms	BDBM50212855 SCHEMBL7270202 6-amino-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione 2-[(3S)-Quinuclidine-3-yl]-6-amino-5-chloro-1H-benzo[de]isoquinoline-1,3(2H)-dione AC1MI3P3
Inchi Key	BEQOAESAWXOIEI-OAHLLOKOSA-N
Inchi ID	InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m1/s1
PubChem CID	3037881
ChEMBL	CHEMBL28499
IUPHAR	N/A
BindingDB	50212855
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
21820	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406

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