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	CHEMBL2089340
Molecular formula	C21H20ClN5O2
IUPAC name	(1R,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(ethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Molecular weight	409.874
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.6
Synonyms	BDBM50420422
Inchi Key	LJBWDPHNRHYITG-KFNRRLBXSA-N
Inchi ID	InChI=1S/C21H20ClN5O2/c1-2-23-20-16-21(26-15(25-20)8-7-11-5-3-4-6-14(11)22)27(10-24-16)17-12-9-13(12)18(28)19(17)29/h3-6,10,12-13,17-19,28-29H,2,9H2,1H3,(H,23,25,26)/t12-,13+,17+,18+,19-/m0/s1
PubChem CID	70689194
ChEMBL	CHEMBL2089340
IUPHAR	N/A
BindingDB	50420422
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
188774	Adenosine receptor A1	Q60612	Adora1	Mus musculus (Mouse)	326
188777	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
188773	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
188775	Adenosine receptor A2a	Q60613	Adora2a	Mus musculus (Mouse)	410
188772	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
188776	Adenosine receptor A3	Q61618	Adora3	Mus musculus (Mouse)	319
449097	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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