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	CHEMBL560386
Molecular formula	C23H29NO5S
IUPAC name	(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
Molecular weight	431.547
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.7
Synonyms	BDBM50296171 SCHEMBL2100443 1-{3-[4-((2S,3S)-8-Methoxy-3-methyl-4,4-dioxo-3,4-dihydro-2H-4lambda6-benzo[1,4]oxathiin-2-yl)-phenoxy]-propyl}-pyrrolidine
Inchi Key	CHCVZZOPCAVWNV-HTAPYJJXSA-N
Inchi ID	InChI=1S/C23H29NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1
PubChem CID	44250288
ChEMBL	CHEMBL560386
IUPHAR	N/A
BindingDB	50296171
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
41861	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487
41863	Histamine H2 receptor	P25021	HRH2	Homo sapiens (Human)	359
41858	Histamine H3 receptor	Q9Y5N1	HRH3	Homo sapiens (Human)	445
41859	Histamine H3 receptor	Q9QYN8	Hrh3	Rattus norvegicus (Rat)	445
41862	Histamine H3 receptor	P58406	Hrh3	Mus musculus (Mouse)	445
41860	Histamine H4 receptor	Q9H3N8	HRH4	Homo sapiens (Human)	390

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