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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MSX-2
Molecular formula	C21H22N4O4
IUPAC name	3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
Molecular weight	394.431
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.6
Synonyms	261717-18-4 PDSP2_001245 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione DTXSID50434735 AOB5003 NCGC00165831-01 SCHEMBL1755147 3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione(MSX-2) CHEMBL413079 GTPL5610 BDBM50084860 PDSP1_001261 ZINC3822842 3-(3-Hydroxypropyl)-8-(m-methoxystyryl)-7-methyl-1-propargylxanthine D0W4HJ [ Show all ]
Inchi Key	FWLDDFYHEQMIGG-MDZDMXLPSA-N
Inchi ID	InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+
PubChem CID	10046145
ChEMBL	CHEMBL413079
IUPHAR	5610
BindingDB	50084860
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	<10000.0 nM	PMID10669571, PMID24139167	BindingDB,ChEMBL
Ki	2900.0 nM	PMID24164628	BindingDB,ChEMBL
Ki	2900.0 - 10000.0 nM	PMID10669571, PMID15696333	IUPHAR

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