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	CHEMBL3407775
Molecular formula	C20H20N8O3
IUPAC name	(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridazin-3-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
Molecular weight	420.433
Hydrogen bond acceptor	9
Hydrogen bond donor	4
XlogP	-1.1
Synonyms	BDBM50069859
Inchi Key	QIJZMJJFFOZRHF-NQWXTVAOSA-N
Inchi ID	InChI=1S/C20H20N8O3/c1-21-17-13-18(26-12(25-17)6-5-10-4-3-7-24-27-10)28(9-23-13)14-11-8-20(11,19(31)22-2)16(30)15(14)29/h3-4,7,9,11,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
PubChem CID	118730342
ChEMBL	CHEMBL3407775
IUPHAR	N/A
BindingDB	50069859
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
452721	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
452723	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
452720	Adenosine receptor A3	Q61618	Adora3	Mus musculus (Mouse)	319
452722	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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