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GLASS

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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	CHEMBL16724
Molecular formula	C19H18N4O5
IUPAC name	2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid
Molecular weight	382.376
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.0
Synonyms	2-[4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-bis(2-propenyl)-7H-purine-8-yl)phenoxy]acetic acid Xanthin, 1,3-diallyl-8-[4-carboxymethoxypheny]- AC1LBTF9 [4-(1,3-Diallyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetic acid # 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid Xanthine, 1,3-diallyl-8-[4-carboxymethoxypheny]- BDBM50037435 CZKQVHBXRSZWAF-UHFFFAOYSA-N [4-(1,3-Diallyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetic acid [ Show all ]
Inchi Key	CZKQVHBXRSZWAF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25)
PubChem CID	541903
ChEMBL	CHEMBL16724
IUPHAR	N/A
BindingDB	50037435
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	141.0 nM	PMID10737749	BindingDB,ChEMBL

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