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	CHEMBL1771099
Molecular formula	C24H28ClFN4O2
IUPAC name	4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide
Molecular weight	458.962
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.8
Synonyms	(rac)-cis-4-((2-((1-(5-chloropyrimidin-2-yl)piperidin-4-yl)methyl)cyclopropyl)methoxy)-N-cyclopropyl-2-fluorobenzamide BDBM50342698 SCHEMBL1186773 (rac)-trans-4-((2-((1-(5-chloropyrimidin-2-yl)piperidin-4-yl)methyl)cyclopropyl)methoxy)-N-cyclopropyl-2-fluorobenzamide
Inchi Key	HGXIXRDSWVTXLX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H28ClFN4O2/c25-18-12-27-24(28-13-18)30-7-5-15(6-8-30)9-16-10-17(16)14-32-20-3-4-21(22(26)11-20)23(31)29-19-1-2-19/h3-4,11-13,15-17,19H,1-2,5-10,14H2,(H,29,31)
PubChem CID	54581962
ChEMBL	CHEMBL1771099
IUPHAR	N/A
BindingDB	50342698
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
114668	Glucose-dependent insulinotropic receptor	Q7TQP3	Gpr119	Mus musculus (Mouse)	335
114669	Glucose-dependent insulinotropic receptor	Q8TDV5	GPR119	Homo sapiens (Human)	335

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