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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 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	Allyltheobromine
Molecular formula	C10H12N4O2
IUPAC name	3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
Molecular weight	220.232
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.6
Synonyms	NSC-40882 1-Allyltheobromine 4JG7O04XYX BDBM50025568 CTK4F5434 STL378446 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)- AC1Q6LF9 MCULE-9142254572 WLN: T56 BN DN FNVNVJ B1 F1 H1U2 3,7-dimethyl-1-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione NSC40882 1H-Purine-2, 3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- D0K1UA Theobromine, 1-allyl- 2530-99-6 AKOS002340304 MolPort-001-981-271 ZINC349954 1-Allyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione BAS 02549760 SCHEMBL8435386 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- (9CI) AC1L5YRZ CHEMBL25427 HMS1586E14 UNII-4JG7O04XYX 3,7-dimethyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Allyltheobromin [ Show all ]
Inchi Key	BTFHIKZOEZREBX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
PubChem CID	237430
ChEMBL	CHEMBL25427
IUPHAR	N/A
BindingDB	50025568
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	6500.0 nM	PMID3806581	BindingDB,ChEMBL

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