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	PSB 603
Molecular formula	C24H25ClN6O4S
IUPAC name	8-[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Molecular weight	529.012
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	3.4
Synonyms	MolPort-023-276-690 8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione D0Y5WQ PSB-603, >=98% (HPLC) (8-[4-[4-(4-chlorophenyl)piperazine-1-sulfonyl)phenyl]]-1-propylxanthine AKOS024457472 GTPL5728 ZINC49872110 CHEMBL483688 8-[4-[4-(4-chlorophenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine D0Z1ZU PSB603 BDBM50268232 J-002249 [3H]PSB603 CTK8G2646 PSB-603 8-{4-[4-(4-chlorophenyl)piperazine-1-sulfonyl]phenyl}-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione GTPL3284 SCHEMBL17387706 [ Show all ]
Inchi Key	OVHCTHHFOHMNFV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
PubChem CID	44185871
ChEMBL	CHEMBL483688
IUPHAR	3284, 5728
BindingDB	50268232
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
251182	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
251185	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
251180	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
251181	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
251183	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
251184	Adenosine receptor A2b	Q60614	Adora2b	Mus musculus (Mouse)	332
251186	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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