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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	CHEMBL297685
Molecular formula	C19H18FN5O
IUPAC name	1-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]cyclopentan-1-ol
Molecular weight	351.385
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	2.1
Synonyms	1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2-ylethynyl]-cyclopentanol LPAMCBPWGRTOCP-UHFFFAOYSA-N 1-{2-[6-amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl}-1-cyclopentanol 1-[[8-(3-Fluorophenyl)-6-amino-9-methyl-9H-purine-2-yl]ethynyl]cyclopentanol SCHEMBL5973197 1-[2-[6-amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl]-1-cyclopentanol 1-{2-(6-Amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl}-1-cyclopentanol BDBM50095790 [ Show all ]
Inchi Key	LPAMCBPWGRTOCP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)
PubChem CID	9841364
ChEMBL	CHEMBL297685
IUPHAR	N/A
BindingDB	50095790
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	63.0 nM	PMID11170626	BindingDB,ChEMBL

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