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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	Theobromine, 1-propyl-
Molecular formula	C10H14N4O2
IUPAC name	3,7-dimethyl-1-propylpurine-2,6-dione
Molecular weight	222.248
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.8
Synonyms	SCHEMBL315740 1-Propyl theobromine 3,7-Dimethyl-1-propyl-3,7-dihydro-purine-2,6-dione BRN 0023217 CTK5C0153 XJKSERUTELYNMR-UHFFFAOYSA-N 1H-Purine-2, 3,7-dihydro-3,7-dimethyl-1-propyl- NSC-74791 3,7-dimethyl-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione AC1Q6LFX 1-Propyltheobromin 3,7-dimethyl-1-propylpurine-2,6-dione DTXSID20213579 ZINC13284606 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-propyl- 63906-63-8 NSC74791 1-n-Propyl-3,7-dimethylxanthine 3,7-dimethyl-1-propyl-3,7-dihydro-1h-purine-2,6-dione BDBM50025566 Theobromine, n-propyl derivative 1-PROPYLTHEOBROMINE 4-26-00-02347 (Beilstein Handbook Reference) CHEMBL286680 LS-149387 3,7-dimethyl-1-propyl-1H-purine-2,6-(2H,6H)-dione AC1L3WHB [ Show all ]
Inchi Key	XJKSERUTELYNMR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3
PubChem CID	96448
ChEMBL	CHEMBL286680
IUPHAR	N/A
BindingDB	50025566
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	5000.0 nM	PMID3806581	BindingDB,ChEMBL

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