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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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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-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	1,3-dimethyl-7-prop-2-enyl-purine-2,6-dione 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione BAS 01547077 CTK2F3281 NC789Z71XR Theophylline, 7-allyl- 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- Cambridge id 6249500 HMS1379L21 SCHEMBL316279 ZINC367972 1,3-Dimethyl-7-allylxanthine 7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione AKOS000479977 CHEMBL24289 MCULE-7083701935 ST50253914 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione 7-allyl-1,3-dimethylxanthine BDBM50025582 D0RZ5U NSC-521015 UNII-NC789Z71XR 1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione AC1L2QUV CCG-18157 IDI1_002498 SR-01000457760 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 ChemDiv2_003783 MolPort-001-800-377 STK868778 1H-Purine-2, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)- BRN 0226015 EU-0074354 NSC521015 ZGIBYCLLIMGXEZ-UHFFFAOYSA-N 1,3-dimethyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione 61444-26-6 AC1Q3ZA3 LS-149397 SR-01000457760-1 [ 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	10000.0 nM	PMID3806581	BindingDB,ChEMBL

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