CodeJQ9
NameIstradefylline
Synonymsistradefylline
Identifier8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
FormulaC20 H24 N4 O4
Molecular Weight384.429
SMILESCCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC
PubChem5311037
Formal Charge0
Total Atoms52
Total Chiral Atoms0
Total Bonds54
Total Aromatic Bonds11
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8GNG A Nucleotide Adenosine A2A Homo sapiens Istradefylline - - 3.2 2023-03-22 10.1124/molpharm.122.000633

A 2D representation of the interactions of JQ9 in 8GNG
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:A59 R:R:V84 3.39 0 No No 6 6 2 1
R:R:G69 R:R:L167 3.42 0 No Yes 4 4 2 1
R:R:L85 R:R:V84 2.98 2 Yes No 4 6 2 1
L:L:?1 R:R:V84 7.99 0 Yes No 0 6 0 1
R:R:L85 R:R:M177 5.65 2 Yes Yes 4 6 2 2
R:R:D170 R:R:L167 8.14 0 No Yes 4 4 2 1
R:R:F168 R:R:V172 13.11 2 Yes Yes 4 3 1 2
R:R:F168 R:R:M177 7.46 2 Yes Yes 4 6 1 2
L:L:?1 R:R:F168 38.27 0 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 4.06 1 Yes Yes 3 4 1 2
R:R:E169 R:R:T256 5.64 1 Yes No 3 4 1 2
R:R:E169 R:R:H264 9.85 1 Yes No 3 2 1 2
L:L:?1 R:R:E169 10.16 0 Yes Yes 0 3 0 1
R:R:M177 R:R:V172 4.56 2 Yes Yes 6 3 2 2
R:R:M174 R:R:N253 7.01 1 Yes No 4 5 2 1
R:R:M174 R:R:T256 3.01 1 Yes No 4 4 2 2
R:R:M177 R:R:N253 4.21 2 Yes No 6 5 2 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
L:L:?1 R:R:L249 11.67 0 Yes No 0 5 0 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
L:L:?1 R:R:N253 6.31 0 Yes No 0 5 0 1
R:R:H264 R:R:T256 10.95 1 No No 2 4 2 2
R:R:H264 R:R:M270 3.94 1 No No 2 4 2 1
L:L:?1 R:R:L267 8.49 0 Yes No 0 3 0 1
L:L:?1 R:R:M270 4.33 0 Yes No 0 4 0 1
L:L:?1 R:R:I274 12.03 0 Yes No 0 4 0 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
L:L:?1 R:R:L167 2.12 0 Yes Yes 0 4 0 1
R:R:A165 R:R:L167 1.58 0 No Yes 3 4 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.26
Average Nodes In Shell23.00
Average Hubs In Shell8.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell24.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.26
Average Nodes In Shell23.00
Average Hubs In Shell8.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell24.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)