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	CHEMBL114751
Molecular formula	C24H22N2O4S
IUPAC name	11-[2-(phenylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
Molecular weight	434.51
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	3.8
Synonyms	SCHEMBL9371667 11-[2-(3-Phenyl-ureido)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid 11-[[2-[(Phenylcarbamoyl)amino]ethyl]thio]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid BDBM50002767
Inchi Key	BBBOCMYSWLTTKT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H22N2O4S/c27-23(28)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)31-13-12-25-24(29)26-18-7-2-1-3-8-18/h1-11,14,22H,12-13,15H2,(H,27,28)(H2,25,26,29)
PubChem CID	10094462
ChEMBL	CHEMBL114751
IUPHAR	N/A
BindingDB	N/A
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
19361	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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