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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Adenosine receptor A2a
Species	Rattus norvegicus (Rat)
Gene	Adora2a
Synonym	A2-AR A2A receptor adenosine receptor A2a RDC8
Disease	N/A for non-human GPCRs
Length	410
Amino acid sequence	MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
UniProt	P30543
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL302
IUPHAR	19
DrugBank	N/A

Ligand

Name	CHEMBL444281
Molecular formula	C25H27N5O5
IUPAC name	2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide
Molecular weight	477.521
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.8
Synonyms	2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)-phenoxy]-N-(4-hydroxy-phenyl)-acetamide Xanthine, 1,3-dipropyl-8-[4-[[(4-hydroxy)phenylamino]carbonyl]methoxyphenyl]- BDBM50021085 2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide # N-(4-Hydroxyphenyl)-2-[4-(1,3-dipropyl-2,6-dioxo-3,7-dihydro-1H-purine-8-yl)phenoxy]acetamide AC1LBT56 2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-(4-hydroxy-phenyl)-acetamide 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide Xanthatin, 1,3-dipropyl-8-[4-[[(4-hydroxy)phenylamino]carbonyl]methoxyphenyl]- AOXCQJMAPNFAQR-UHFFFAOYSA-N [ Show all ]
Inchi Key	AOXCQJMAPNFAQR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)
PubChem CID	541759
ChEMBL	CHEMBL444281
IUPHAR	N/A
BindingDB	50021085
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	63.3 nM	PMID10737749	BindingDB,ChEMBL

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