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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.
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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	CHEMBL444281
Molecular formula	C25H27N5O5
IUPAC name	2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide
Molecular weight	477.521
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.8
Synonyms	BDBM50021085 2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide # N-(4-Hydroxyphenyl)-2-[4-(1,3-dipropyl-2,6-dioxo-3,7-dihydro-1H-purine-8-yl)phenoxy]acetamide AC1LBT56 2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-(4-hydroxy-phenyl)-acetamide 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide Xanthatin, 1,3-dipropyl-8-[4-[[(4-hydroxy)phenylamino]carbonyl]methoxyphenyl]- AOXCQJMAPNFAQR-UHFFFAOYSA-N 2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)-phenoxy]-N-(4-hydroxy-phenyl)-acetamide Xanthine, 1,3-dipropyl-8-[4-[[(4-hydroxy)phenylamino]carbonyl]methoxyphenyl]- [ Show all ]
Inchi Key	AOXCQJMAPNFAQR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)
PubChem CID	541759
ChEMBL	CHEMBL444281
IUPHAR	N/A
BindingDB	50021085
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	3.71 nM	PMID10737749	BindingDB,ChEMBL

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