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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	7-Allyltheophylline
Molecular formula	C10H12N4O2
IUPAC name	1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Molecular weight	220.232
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.3
Synonyms	LS-149397 SR-01000457760-1 1,3-dimethyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione 61444-26-6 AC1Q3ZA3 BAS 01547077 CTK2F3281 NC789Z71XR Theophylline, 7-allyl- 1,3-dimethyl-7-prop-2-enyl-purine-2,6-dione 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione Cambridge id 6249500 HMS1379L21 SCHEMBL316279 ZINC367972 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)- 7H-Purine-2,6(1H,3H)-dione, 7-allyl-1,3-dimethyl- CHEMBL24289 MCULE-7083701935 ST50253914 1,3-Dimethyl-7-allylxanthine 7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione AKOS000479977 BDBM50025582 D0RZ5U NSC-521015 UNII-NC789Z71XR 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione 7-allyl-1,3-dimethylxanthine CCG-18157 IDI1_002498 SR-01000457760 1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione AC1L2QUV ChemDiv2_003783 MolPort-001-800-377 STK868778 1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione 7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # AN-988/14610002 BRN 0226015 EU-0074354 NSC521015 ZGIBYCLLIMGXEZ-UHFFFAOYSA-N 1H-Purine-2, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)- [ Show all ]
Inchi Key	ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3
PubChem CID	101446
ChEMBL	CHEMBL24289
IUPHAR	N/A
BindingDB	50025582
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	9490.0 nM	PMID12014951	BindingDB,ChEMBL

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