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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.
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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	Rolofylline
Molecular formula	C20H28N4O2
IUPAC name	1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Molecular weight	356.47
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.9
Synonyms	LS-126967 SCHEMBL720438 136199-02-5 8-(Noradamantan-3-yl)-1,3-dipropylxanthine CHEMBL52333 MolPort-023-277-084 AKOS024458012 GTPL5604 SCHEMBL13448940 1,3-Dipropyl-8-(3-noradamantyl)xanthine 8-(hexahydro-2,5-methanopentalen-3a(1h)-yl)-1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione BRD-A95683721-001-01-2 KW-3902 MK-7418 1H-Purine-2,6-dione, 8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl- AC1L21M5 D08989 8-(3-Noradamantyl)-1,3-dipropylxanthine API0006386 HMR-4902 SCHEMBL18029490 1,3-Dnax 8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione L001406 MolPort-006-170-076 AC1Q6LCF D0X0IY Rolofylline (USAN) 8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione BDBM50003019 KW 3902 [ Show all ]
Inchi Key	PJBFVWGQFLYWCB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PubChem CID	64627
ChEMBL	CHEMBL52333
IUPHAR	5604
BindingDB	50003019
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	296.0 nM	PMID17125264	IUPHAR

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