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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.
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.
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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-Benzyltheophylline
Molecular formula	C14H14N4O2
IUPAC name	7-benzyl-1,3-dimethylpurine-2,6-dione
Molecular weight	270.292
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	1.1
Synonyms	7-benzyl-1,3-dimethylpurine-2,6-dione BAS 01547064 F3259-0258 MolPort-001-819-980 Oprea1_328533 STK869067 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- (9CI) HMS3371J01 NSC 14130 SCHEMBL1944405 WXWQVDBZDNPNLZ-UHFFFAOYSA-N 7-benzyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-Benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione AC1Q6LEF CTK4D7706 MLS000526521 Opera_ID_1805 SR-01000313218-1 1807-85-8 7-Benzyl-1,3-dimethylxanthine BDBM50014251 HMS1775D20 N-Benzyl xanthine PDSP1_001151 Theophylline, 7-benzyl- AC1L3TF6 CHEMBL24759 LS-149420 NSC-14130 SMR000116995 ZINC328351 1,3-Dimethyl-7-(phenylmethyl)purine-2,6-dione 7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 7-Benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione( 7-benzyltheophylline) AKOS001200556 DTXSID20170996 MLS004491694 Oprea1_094723 ST45000489 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- 7-benzyltheophyllin BRN 0305370 HMS2233N04 NCGC00245303-01 PDSP2_001135 VU0172344-3 7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # AC1Q3ZES cid_95028 MCULE-5781295268 NSC14130 SR-01000313218 1,3-dimethyl-7-benzyl-1,3,7-trihydropurine-2,6-dione [ Show all ]
Inchi Key	WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
PubChem CID	95028
ChEMBL	CHEMBL24759
IUPHAR	N/A
BindingDB	50014251
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	19400.0 nM	PMID12014951	BindingDB,ChEMBL

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