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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 A2a
Species	Cavia porcellus (Guinea pig)
Gene	ADORA2A
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	409
Amino acid sequence	MSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProt	P46616
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	CHEMBL2605
IUPHAR	N/A
DrugBank	N/A

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	cid_95028 MCULE-5781295268 NSC14130 SR-01000313218 1,3-dimethyl-7-benzyl-1,3,7-trihydropurine-2,6-dione 7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # AC1Q3ZES 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) 7-benzyl-1,3-dimethylpurine-2,6-dione HMS3371J01 NSC 14130 SCHEMBL1944405 WXWQVDBZDNPNLZ-UHFFFAOYSA-N 7-benzyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione CTK4D7706 MLS000526521 Opera_ID_1805 SR-01000313218-1 1807-85-8 7-Benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione AC1Q6LEF BDBM50014251 HMS1775D20 N-Benzyl xanthine PDSP1_001151 Theophylline, 7-benzyl- 7-Benzyl-1,3-dimethylxanthine 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 AC1L3TF6 DTXSID20170996 MLS004491694 Oprea1_094723 ST45000489 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- 7-Benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione( 7-benzyltheophylline) AKOS001200556 BRN 0305370 HMS2233N04 NCGC00245303-01 PDSP2_001135 VU0172344-3 7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 7-benzyltheophyllin [ 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	14000.0 nM	PMID3806581	BindingDB,ChEMBL

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