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	CHEMBL173531
Molecular formula	C26H30ClN5O2
IUPAC name	1-[4-chloro-1-(2-ethoxyethyl)indol-3-yl]-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]ethanone
Molecular weight	480.009
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.5
Synonyms	BDBM50062105 SCHEMBL7834134 1-[4-Chloro-1-(2-ethoxy-ethyl)-1H-indol-3-yl]-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-piperidin-1-yl]-ethanone
Inchi Key	DMQDLJIUWGIRMN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H30ClN5O2/c1-3-34-14-13-31-16-20(26-21(27)5-4-6-24(26)31)25(33)17-30-11-8-19(9-12-30)32-18(2)29-22-15-28-10-7-23(22)32/h4-7,10,15-16,19H,3,8-9,11-14,17H2,1-2H3
PubChem CID	10528709
ChEMBL	CHEMBL173531
IUPHAR	N/A
BindingDB	50062105
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
63930	Platelet-activating factor receptor	P21556	PTAFR	Cavia porcellus (Guinea pig)	342
63931	Platelet-activating factor receptor	P46002	Ptafr	Rattus norvegicus (Rat)	341

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