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	CHEMBL3804910
Molecular formula	C23H35N5O3
IUPAC name	tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Molecular weight	429.565
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.7
Synonyms	BDBM50169619 SCHEMBL1502959
Inchi Key	FYQHOZQRGLULQN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H35N5O3/c1-22(2,3)14-28-17-10-11-18(24-19(17)25(7)20(28)29)26-12-16-9-8-15(26)13-27(16)21(30)31-23(4,5)6/h10-11,15-16H,8-9,12-14H2,1-7H3
PubChem CID	67056056
ChEMBL	CHEMBL3804910
IUPHAR	N/A
BindingDB	50169619
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
524132	Metabotropic glutamate receptor 2	Q14416	GRM2	Homo sapiens (Human)	872
524131	Metabotropic glutamate receptor 3	Q14832	GRM3	Homo sapiens (Human)	879
524133	Metabotropic glutamate receptor 4	Q14833	GRM4	Homo sapiens (Human)	912
524134	Metabotropic glutamate receptor 5	P41594	GRM5	Homo sapiens (Human)	1212
524130	Metabotropic glutamate receptor 6	O15303	GRM6	Homo sapiens (Human)	877

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