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	CHEMBL3827598
Molecular formula	C26H38N6O3
IUPAC name	1,3-dibutyl-9-[4-[2-(dimethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Molecular weight	482.629
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.2
Synonyms	BDBM50187587 J3.561.728K 1,3-Dibutyl-9-[4-[2-(dimethylamino)ethoxy]phenyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Inchi Key	KKTVRWXNIYLETN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H38N6O3/c1-5-7-14-31-23-22(24(33)32(26(31)34)15-8-6-2)30-17-9-16-29(25(30)27-23)20-10-12-21(13-11-20)35-19-18-28(3)4/h10-13H,5-9,14-19H2,1-4H3
PubChem CID	127045167
ChEMBL	CHEMBL3827598
IUPHAR	N/A
BindingDB	50187587
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
526386	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
526392	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
526388	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
526393	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
526387	Adenosine receptor A2b	P29276	Adora2b	Rattus norvegicus (Rat)	332
526390	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
526389	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318
526391	Adenosine receptor A3	P28647	Adora3	Rattus norvegicus (Rat)	320

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