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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 A2b
Species	Homo sapiens (Human)
Gene	ADORA2B
Synonym	adenosine receptor A2b A2BR A2B receptor A2b
Disease	Paroxysmal supraventricular tachycardia Non-insulin dependent diabetes Hypertension Herpes simplex virus infection Apnea Asthma [ Show all ]
Length	332
Amino acid sequence	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
UniProt	P29275
Protein Data Bank	N/A
GPCR-HGmod model	P29275
3D structure model	This predicted structure model is from GPCR-EXP P29275.
BioLiP	N/A
Therapeutic Target Database	T86679
ChEMBL	CHEMBL255
IUPHAR	20
DrugBank	BE0000241

Ligand

Name	AC1NU9TY
Molecular formula	C13H12N4O3
IUPAC name	8-(4-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight	272.264
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	1.8
Synonyms	8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione PDSP2_000310 85872-69-1 MCULE-6860161624 STL055379 1,3-dimethyl-8-(4-oxocyclohexa-2,5-dien-1-ylidene)-7,9-dihydropurine-2,6-dione AKOS015969762 PDSP1_000312 8-(4-hydroxyphenyl)theophylline CHEMBL27047 PDSP2_001119 MolPort-000-765-299 ZINC529763 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate BDBM82012 PDSP1_001135 DTXSID30419969 SCHEMBL10723936 AKOS005708359 NPC-189 [ Show all ]
Inchi Key	YGBHMJNRSBKDLF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
PubChem CID	935972
ChEMBL	CHEMBL27047
IUPHAR	N/A
BindingDB	82012
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	60.7 nM	PMID12014951	BindingDB,ChEMBL

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