CodeAWY
NameAgomelatine
Synonyms
  • Agomelatine
  • Agomelatina
Identifier
FormulaC15 H17 N O2
Molecular Weight243.301
SMILES
PubChem82148
Formal Charge0
Total Atoms35
Total Chiral Atoms0
Total Bonds36
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
6ME5 A Melatonin Melatonin MT1 Homo Sapiens Agomelatine - - 3.2 2019-04-24 doi.org/10.1038/s41586-019-1141-3

A 2D representation of the interactions of AWY in 6ME5
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
L:L:?1 R:R:G108 8.68 3 Yes No 0 4 0 1
L:L:?1 R:R:N162 5.81 3 Yes Yes 0 4 0 1
L:L:?1 R:R:T178 6.23 3 Yes No 0 4 0 1
L:L:?1 R:R:F179 33.99 3 Yes Yes 0 4 0 1
L:L:?1 R:R:Q181 6.75 3 Yes Yes 0 3 0 1
L:L:?1 R:R:V191 10.08 3 Yes No 0 5 0 1
L:L:?1 R:R:L254 7.02 3 Yes No 0 6 0 1
R:R:N162 R:R:T167 5.85 3 Yes No 4 4 1 2
R:R:L168 R:R:N162 5.49 0 No Yes 5 4 2 1
R:R:F179 R:R:N162 8.46 3 Yes Yes 4 4 1 1
R:R:F179 R:R:T167 10.38 3 Yes No 4 4 1 2
R:R:T178 R:R:Y281 11.24 0 No Yes 4 5 1 2
R:R:F179 R:R:T188 5.19 3 Yes No 4 5 1 2
R:R:G258 R:R:Q181 8.22 0 No Yes 4 3 2 1
R:R:Q181 R:R:V261 5.73 0 Yes No 3 3 1 2
R:R:L254 R:R:Y281 8.21 0 No Yes 6 5 1 2
R:R:N162 R:R:Y187 3.49 3 Yes No 4 6 1 2
R:R:I257 R:R:Q181 2.74 0 No Yes 5 3 2 1
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.22
Average Nodes In Shell16.00
Average Hubs In Shell5.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell18.00
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 Links7.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.22
Average Nodes In Shell16.00
Average Hubs In Shell5.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell18.00

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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 🔍)