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	CHEMBL3968443
Molecular formula	C28H35F2NO4S
IUPAC name	5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
Molecular weight	519.648
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	6.8
Synonyms	SCHEMBL15587094 US9180116, 39C BDBM190296
Inchi Key	AGGYHZMNJSBHQQ-WWTZYMIRSA-N
Inchi ID	InChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/b16-14+/t20-,22-,24+/m0/s1
PubChem CID	90054490
ChEMBL	CHEMBL3968443
IUPHAR	N/A
BindingDB	190296
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
517346	Prostaglandin E2 receptor EP2 subtype	P43116	PTGER2	Homo sapiens (Human)	358
517347	Prostaglandin E2 receptor EP4 subtype	P35408	PTGER4	Homo sapiens (Human)	488

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