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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	8-Phenyltheophylline
Molecular formula	C13H12N4O2
IUPAC name	1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Molecular weight	256.265
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.2
Synonyms	1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione 8-PHENYL THEOPHYLLINE AKOS002153928 HMS3262H16 MLS000069624 NCGC00261602-01 PDSP1_000327 STL293634 1,3-Dimethyl-8-phenylxanthine crystalline 8-PT BDBM82015 DB-057624 Lopac0_000917 NCGC00015807-02 NSC14127 SCHEMBL516432 Tox21_500917 ZINC6530699 1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- AB0126888 CC-23431 EU-0100917 MCULE-1759707029 NCGC00094228-01 P 2278 SR-01000076062-1 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione 8-Phenyl-1,3-dimethylxanthine AKOS015905559 CHEMBL62350 I14-22476 MolPort-002-605-303 NSC 14127 PDSP2_000320 T8323 1,3-dimethyl-8-phenyl-1,3,7-trihydropurine-2,6-dione 1,3-DIMETHYL-8-PHENYLXANTHINE, CRYSTALLINE C-30345 DTXSID90242119 LP00917 NCGC00015807-03 NSC_1922 SMR000058251 UNII-E6M543P3BL 1,3-Dimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9CI) AC1L1CIX CCG-204999 FT-0633195 MFCD00005582 NCGC00094228-02 PDSP1_000322 ST057362 1,3-Dimethyl-8-phenylxanthine BBL023763 D0V8MD Lopac-P-2278 NCGC00015807-01 NSC-14127 PDSP2_000325 Theophylline, 8-phenyl- 1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl- 961-45-5 CAS_1922 E6M543P3BL LS-127071 NCGC00015807-04 Oprea1_390706 SR-01000076062 VU0254233-3 [ Show all ]
Inchi Key	PJFMAVHETLRJHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
PubChem CID	1922
ChEMBL	CHEMBL62350
IUPHAR	N/A
BindingDB	82015
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	210.0 nM	PMID11170626	BindingDB,ChEMBL
IC50	415.0 nM	PMID11170626	BindingDB
IC50	415.0 nM	PMID11170626	ChEMBL
Ki	415.0 nM	PMID14761205, PMID12014951	ChEMBL
Ki	415.0 nM	PMID14761205, PMID12014951	BindingDB

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