Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	SCHEMBL16211797
Molecular formula	C18H21ClN6S
IUPAC name	3-[2-tert-butyl-9-[(3-chloropyridin-2-yl)methyl]purin-6-yl]-1,3-thiazolidine
Molecular weight	388.918
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.9
Synonyms	3-[2-tert-butyl-9-[(3-chloropyridin-2-yl)methyl]purin-6-yl]-1,3-thiazolidine US9505762, 161 AFGZGJOVIOJIEQ-UHFFFAOYSA-N
Inchi Key	AFGZGJOVIOJIEQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H21ClN6S/c1-18(2,3)17-22-15(24-7-8-26-11-24)14-16(23-17)25(10-21-14)9-13-12(19)5-4-6-20-13/h4-6,10H,7-9,11H2,1-3H3
PubChem CID	117679082
ChEMBL	N/A
IUPHAR	N/A
BindingDB	259793
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
536032	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
536033	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360

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