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 A2b
Species	Homo sapiens (Human)
Gene	ADORA2B
Synonym	adenosine receptor A2b A2BR A2B receptor A2b
Disease	Paroxysmal supraventricular tachycardia Non-insulin dependent diabetes Hypertension Herpes simplex virus infection Apnea Asthma [ Show all ]
Length	332
Amino acid sequence	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
UniProt	P29275
Protein Data Bank	N/A
GPCR-HGmod model	P29275
3D structure model	This predicted structure model is from GPCR-EXP P29275.
BioLiP	N/A
Therapeutic Target Database	T86679
ChEMBL	CHEMBL255
IUPHAR	20
DrugBank	BE0000241

Ligand

Name	14114-46-6
Molecular formula	C10H10N4O2
IUPAC name	3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
Molecular weight	218.216
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.0
Synonyms	C-56140 DMPX IORPOFJLSIHJOG-UHFFFAOYSA-N NCGC00015312-01 NCGC00261113-01 Tox21_500428 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propynyl)- 3,7-Dimethyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione AC1L40ZE AKOS016001452 CHEMBL282038 EU-0100428 Lopac0_000428 NCGC00015312-04 NSC242985 3,7-dimethyl-1-(2-propyn-1-yl)-3,7-dihydro-1h-purine-2,6-dione 3,7-Dimethyl-1-propargylxanthine, >=98% (HPLC), powder BCP26239 CTK8B7549 HMS3261E18 MFCD00078576 NCGC00093849-02 SR-01000075249 3,7-dimethyl-1-(prop-2-yn-1-yl)purine-2,6-dione 5YFR5SPS6T CCG-204520 DS-16284 J-007467 NCGC00015312-02 NSC 242985 UNII-5YFR5SPS6T 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propyn-1-yl)- 3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione AC1Q6LFB ANW-57638 CJ-29818 FT-0614782 LP00428 NCGC00015312-05 SCHEMBL44805 3,7-Dimethyl-1-(2-propynyl)xanthine 3,7-Dimethyl-I-propargylxanthine BDBM50008386 D-134 HMS3370E07 MLS000862190 NCGC00093849-03 SR-01000075249-1 3,7-dimethyl-1-(prop-2-ynyl)-1H-purine-2,6(3H,7H)-dione 6856AA DTXSID30161577 Lopac-D-134 NCGC00015312-03 NSC-242985 ZINC1764195 3,7-dihydro-3,7-dimethyl-1-(2-propynyl)-1H-purine-2,6-dione 3,7-Dimethyl-1-propargylxanthine AJ-31622 AX8083132 CS-W004425 HMS2231E22 LS-184216 NCGC00093849-01 SMR000326953 3,7-Dimethyl-1-(prop-2-yn-1-yl)-1H-purine-2,6(3H,7H)-dione [ Show all ]
Inchi Key	IORPOFJLSIHJOG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3
PubChem CID	99562
ChEMBL	CHEMBL282038
IUPHAR	N/A
BindingDB	50008386
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	4130.0 nM	PMID24139167, PMID12014951	BindingDB,ChEMBL

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