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	CHEMBL59834
Molecular formula	C19H26N4O2
IUPAC name	N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
Molecular weight	342.443
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.5
Synonyms	N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide AC1L2ZOK PDSP2_001655 3-Isopropyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide PDSP1_001671 BDBM50056404 SCHEMBL3096608 L000648 PDSP1_001672 [ Show all ]
Inchi Key	AFOFVIBWSLOHFR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24)
PubChem CID	131725
ChEMBL	CHEMBL59834
IUPHAR	N/A
BindingDB	50056404
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
4336	5-hydroxytryptamine receptor 4	O70528	HTR4	Cavia porcellus (Guinea pig)	388
4338	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406
555498	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388

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