Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	GRA EX-25
Molecular formula	C29H36F3N3O5
IUPAC name	3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
Molecular weight	563.618
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	5.8
Synonyms	LS-193210 3-{4-[1-(4-tert-Butyl-cyclohexyl)-3-(4-trifluoromethoxy-phenyl)-ureidomethyl]-benzoylamino}-propionic acid BDBM50202056 GRAEx 25 SCHEMBL4085195 AKOS032944977 CHEMBL219244 HY-50675 ZINC101068595 3-(4-((1-(4-(tert-butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid BDBM50144009 CS-6006 MolPort-046-033-555 307983-31-9 GRA Ex25 GRAEx-25 SCHEMBL4085225 AKOS032947326 CHEMBL62444 KB-74844 3-(4-((1-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid BDBM50171817 GRA Ex 25 SCHEMBL2662958 CHEMBL198736 GRA-Ex-25 GRAEx25 trans-3-{4-[1-(4-tert-butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid 3-(4-((1-((1r,4r)-4-(tert-butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid b-Alanine,N-[4-[[[trans-4-(1,1-dimethylethyl)cyclohexyl][[[4-(trifluoromethoxy)phenyl]amino]carbonyl]amino]methyl]benzoyl]- cis-3-{4-[1-(4-tert-butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid [ Show all ]
Inchi Key	BZXMLCVDKDXRQY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C29H36F3N3O5/c1-28(2,3)21-8-12-23(13-9-21)35(27(39)34-22-10-14-24(15-11-22)40-29(30,31)32)18-19-4-6-20(7-5-19)26(38)33-17-16-25(36)37/h4-7,10-11,14-15,21,23H,8-9,12-13,16-18H2,1-3H3,(H,33,38)(H,34,39)(H,36,37)
PubChem CID	16100296
ChEMBL	CHEMBL198736
IUPHAR	N/A
BindingDB	50171817
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
36906	Gastric inhibitory polypeptide receptor	P43219	Gipr	Rattus norvegicus (Rat)	455
36907	Gastric inhibitory polypeptide receptor	P48546	GIPR	Homo sapiens (Human)	466
36903	Glucagon receptor	P30082	Gcgr	Rattus norvegicus (Rat)	485
36904	Glucagon receptor	P47871	GCGR	Homo sapiens (Human)	477
36905	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463

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