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	CHEMBL217928
Molecular formula	C28H33F4N3O3
IUPAC name	1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-2-yl]propyl]urea
Molecular weight	535.584
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	5.0
Synonyms	SCHEMBL18840947 1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2,2,2-trifluoroethyl)piperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea BDBM50193782
Inchi Key	AKEDNWBVXPATHJ-LVXARBLLSA-N
Inchi ID	InChI=1S/C28H33F4N3O3/c1-18(36)22-14-23(19(2)37)16-25(15-22)34-27(38)33-10-3-4-26-13-21(9-11-35(26)17-28(30,31)32)12-20-5-7-24(29)8-6-20/h5-8,14-16,21,26H,3-4,9-13,17H2,1-2H3,(H2,33,34,38)/t21-,26-/m0/s1
PubChem CID	44419305
ChEMBL	CHEMBL217928
IUPHAR	N/A
BindingDB	50193782
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
7466	C-C chemokine receptor type 3	P51677	CCR3	Homo sapiens (Human)	355

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