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	CHEMBL14010
Molecular formula	C24H28N2O4S
IUPAC name	2-[4-(5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Molecular weight	440.558
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.5
Synonyms	2-[4-(5-Methoxy-1,3,4,4a,9,9a-hexahydro-indeno[2,1-c]pyridin-2-yl)-butyl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one BDBM50043661 2-[4-[(5-Methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-c]pyridin)-2-yl]butyl]-3-oxo-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide
Inchi Key	DDRLEZIXSWVAIO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H28N2O4S/c1-30-21-9-6-7-17-15-18-16-25(14-11-19(18)23(17)21)12-4-5-13-26-24(27)20-8-2-3-10-22(20)31(26,28)29/h2-3,6-10,18-19H,4-5,11-16H2,1H3
PubChem CID	44269070
ChEMBL	CHEMBL14010
IUPHAR	N/A
BindingDB	50043661
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
57381	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
57382	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386

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