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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	Rolofylline
Molecular formula	C20H28N4O2
IUPAC name	1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Molecular weight	356.47
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.9
Synonyms	AC1Q6LCF D0X0IY MolPort-006-170-076 8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione BDBM50003019 KW 3902 Rolofylline (USAN) 136199-02-5 8-(Noradamantan-3-yl)-1,3-dipropylxanthine CHEMBL52333 LS-126967 SCHEMBL720438 AKOS024458012 GTPL5604 MolPort-023-277-084 1,3-Dipropyl-8-(3-noradamantyl)xanthine 8-(hexahydro-2,5-methanopentalen-3a(1h)-yl)-1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione BRD-A95683721-001-01-2 KW-3902 SCHEMBL13448940 1H-Purine-2,6-dione, 8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl- AC1L21M5 D08989 MK-7418 8-(3-Noradamantyl)-1,3-dipropylxanthine API0006386 HMR-4902 1,3-Dnax 8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione L001406 SCHEMBL18029490 [ Show all ]
Inchi Key	PJBFVWGQFLYWCB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PubChem CID	64627
ChEMBL	CHEMBL52333
IUPHAR	5604
BindingDB	50003019
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	230.0 nM	PMID20188574	BindingDB,ChEMBL

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