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	CHEMBL602337
Molecular formula	C28H31NO4
IUPAC name	3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
Molecular weight	445.559
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	5.6
Synonyms	3-(2-(3-methyl-1-phenylbutylcarbamoyl)-4-(phenoxymethyl)phenyl)propanoic acid BDBM50307409 SCHEMBL2978901 3-[2-{[(3-Methyl-1-phenylbutyl)amino]carbonyl}-4-(phenoxymethyl)phenyl]propanoic acid
Inchi Key	HSHFSMZZWDOMPK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H31NO4/c1-20(2)17-26(23-9-5-3-6-10-23)29-28(32)25-18-21(13-14-22(25)15-16-27(30)31)19-33-24-11-7-4-8-12-24/h3-14,18,20,26H,15-17,19H2,1-2H3,(H,29,32)(H,30,31)
PubChem CID	23017731
ChEMBL	CHEMBL602337
IUPHAR	N/A
BindingDB	50307409
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
122775	Prostaglandin E2 receptor EP1 subtype	P35375	Ptger1	Mus musculus (Mouse)	405
122778	Prostaglandin E2 receptor EP2 subtype	Q62053	Ptger2	Mus musculus (Mouse)	362
122777	Prostaglandin E2 receptor EP3 subtype	P30557	Ptger3	Mus musculus (Mouse)	365
122776	Prostaglandin E2 receptor EP4 subtype	P32240	Ptger4	Mus musculus (Mouse)	513

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