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	CHEMBL160091
Molecular formula	C33H44N2O5
IUPAC name	(Z)-6-[(1R,5S)-2-[[4-[2-(acetamidomethyl)phenyl]phenyl]methoxy]-5-(azepan-1-yl)cyclopentyl]oxyhex-4-enoic acid
Molecular weight	548.724
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	2.1
Synonyms	BDBM50391294
Inchi Key	JZIHLPQBKBILMV-NPBBFKMKSA-N
Inchi ID	InChI=1S/C33H44N2O5/c1-25(36)34-23-28-11-6-7-12-29(28)27-16-14-26(15-17-27)24-40-31-19-18-30(35-20-8-2-3-9-21-35)33(31)39-22-10-4-5-13-32(37)38/h4,6-7,10-12,14-17,30-31,33H,2-3,5,8-9,13,18-24H2,1H3,(H,34,36)(H,37,38)/b10-4-/t30-,31?,33+/m0/s1
PubChem CID	44374600
ChEMBL	CHEMBL160091
IUPHAR	N/A
BindingDB	50391294
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
163751	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343
163752	Thromboxane A2 receptor	P34978	Tbxa2r	Rattus norvegicus (Rat)	341

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