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	CHEMBL98809
Molecular formula	C23H27ClN2O
IUPAC name	2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dipropylpropanamide
Molecular weight	382.932
Hydrogen bond acceptor	1
Hydrogen bond donor	1
XlogP	6.1
Synonyms	2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dipropyl-propionamide BDBM50045891 2-[2-(4-Chlorophenyl)-1H-indol-3-yl]-N,N-dipropylpropanamide
Inchi Key	CQTJTDLYQNYNQU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27ClN2O/c1-4-14-26(15-5-2)23(27)16(3)21-19-8-6-7-9-20(19)25-22(21)17-10-12-18(24)13-11-17/h6-13,16,25H,4-5,14-15H2,1-3H3
PubChem CID	10249359
ChEMBL	CHEMBL98809
IUPHAR	N/A
BindingDB	50045891
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
48388	Cannabinoid receptor 1	P20272	Cnr1	Rattus norvegicus (Rat)	473
48389	Gastrin/cholecystokinin type B receptor	P30553	Cckbr	Rattus norvegicus (Rat)	452

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