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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	8-(p-Sulfophenyl)theophylline
Molecular formula	C13H12N4O5S
IUPAC name	4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Molecular weight	336.322
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	1.6
Synonyms	4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid 8-(P-Sulfophenyl)Thiophylline AC1Q6X0T Lopac-A-013 NCGC00015000-03 PDSP1_000449 Tox21_500135 4-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)benzenesulfonic acid 8-Sulphophenyltheophylline ALBB-009371 CTK6I1750 LS-191126 NCGC00093625-01 R3401 8-(p-Sulfophenyl)-theophylline A-013 CAS_80206-91-3 EU-0100135 NCGC00015000-01 NCGC00260820-01 SR-01000075188-1 4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid 8-SPT AKOS005172213 CHEMBL8488 Lopac0_000135 NCGC00015000-04 PDSP2_000447 ZINC5322904 4-(2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid 80206-91-3 BDBM82023 D09QLB LXJSJIXZOAMHTG-UHFFFAOYSA-N NCGC00093625-02 SCHEMBL1320226 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid AC1L1CI3 CCG-204230 HMS3260K12 NCGC00015000-02 NSC_1908 STK505874 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid 8-sulfophenyl theophylline AKOS027385867 CTK3E8290 LP00135 NCGC00015000-05 Psp-theophylline ZX-AN008233 8-(4-Sulfophenyl)theophylline Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- DTXSID90230152 MolPort-006-068-692 NCGC00093625-03 SR-01000075188 [ Show all ]
Inchi Key	LXJSJIXZOAMHTG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
PubChem CID	1908
ChEMBL	CHEMBL8488
IUPHAR	N/A
BindingDB	82023
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	6300.0 nM	PMID2984420	BindingDB,ChEMBL

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