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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	Theophylline, 7-(2-propynyl)-
Molecular formula	C10H10N4O2
IUPAC name	1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione
Molecular weight	218.216
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	-0.2
Synonyms	CTK4C2488 SCHEMBL316763 AC1Q6LDS MolPort-019-736-128 ZINC1004419 1,3-Dimethyl-7-prop-2-ynyl-3,7-dihydro-purine-2,6-dione NSC515504 14114-45-5 7-Propargyl 1,3-dimethylxanthine DTXSID70161576 AKOS033057549 NSC 515504 1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione CHEMBL24049 NV128EH6B5 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-propyn-1-yl)- AC1L2QT1 MCULE-9838069269 UNII-NV128EH6B5 BDBM50025576 NSC-515504 1,3-dimethyl-7-propargylxanthine [ Show all ]
Inchi Key	DKHAOCKWCMAXNV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3
PubChem CID	101422
ChEMBL	CHEMBL24049
IUPHAR	N/A
BindingDB	50025576
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	4100.0 nM	PMID3806581	BindingDB,ChEMBL

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