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	CHEMBL313114
Molecular formula	C26H34N4O2
IUPAC name	2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
Molecular weight	434.584
Hydrogen bond acceptor	2
Hydrogen bond donor	4
XlogP	4.8
Synonyms	BDBM50288245 2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2,N-dimethyl-propionamide
Inchi Key	JSKGXFZDJKIKGY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H34N4O2/c1-16(2)19-11-9-12-20(17(3)4)23(19)29-25(32)30-26(5,24(31)27-6)14-18-15-28-22-13-8-7-10-21(18)22/h7-13,15-17,28H,14H2,1-6H3,(H,27,31)(H2,29,30,32)
PubChem CID	44322245
ChEMBL	CHEMBL313114
IUPHAR	N/A
BindingDB	50288245
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
158838	Gastrin-releasing peptide receptor	P30550	GRPR	Homo sapiens (Human)	384
158837	Neuromedin-B receptor	P28336	NMBR	Homo sapiens (Human)	390

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