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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 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	PSB-601
Molecular formula	C25H28N6O4S
IUPAC name	8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Molecular weight	508.597
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	2.4
Synonyms	8-[4-(4-benzylpiperazide-1-sulfonyl)phenyl]-1-propylxanthine ZINC35923133 MolPort-003-983-848 BDBM50190709 CHEMBL212625 8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione BN0659 D0A9BZ [ Show all ]
Inchi Key	HHNGYTVWOXXKET-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
PubChem CID	11605883
ChEMBL	CHEMBL212625
IUPHAR	N/A
BindingDB	50190709
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	10.1 nM	PMID19569717	BindingDB,ChEMBL
Inhibition	3.6 %	PMID19569717	ChEMBL
Ki	1.33 nM	PMID19569717	PDSP
Ki	1.33 nM	PMID19569717	BindingDB,ChEMBL
Ki	3.6 nM	PMID19569717	PDSP
Ki	3.6 nM	PMID16821798, PMID20537438, PMID19569717	BindingDB,ChEMBL

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