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	CHEMBL3827074
Molecular formula	C28H40N6O3
IUPAC name	1,3-dibutyl-9-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Molecular weight	508.667
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.6
Synonyms	BDBM50187585
Inchi Key	ZYNZMEVLODMRNO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H40N6O3/c1-3-5-16-33-25-24(26(35)34(28(33)36)17-6-4-2)32-19-9-18-31(27(32)29-25)22-10-12-23(13-11-22)37-21-20-30-14-7-8-15-30/h10-13H,3-9,14-21H2,1-2H3
PubChem CID	127045169
ChEMBL	CHEMBL3827074
IUPHAR	N/A
BindingDB	50187585
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
533889	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
533893	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
533888	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
533891	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
533886	Adenosine receptor A2b	P29276	Adora2b	Rattus norvegicus (Rat)	332
533890	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
533887	Adenosine receptor A3	P28647	Adora3	Rattus norvegicus (Rat)	320
533892	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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