CodeNU8
Name2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
Synonyms
Identifier2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
FormulaC20 H15 F3 N4 O5 S
Molecular Weight480.417
SMILESCOc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F
PubChem72707143
Formal Charge0
Total Atoms48
Total Chiral Atoms0
Total Bonds51
Total Aromatic Bonds18
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
6TPN A Peptide Orexin OX2 Homo sapiens HTL6641 - - 2.61 2020-01-01 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NU8 in 6TPN
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:C107 R:R:Q134 6.1 0 No No 7 7 2 1
R:R:M191 R:R:P131 8.39 0 No No 6 5 2 1
L:L:?1 R:R:P131 11.07 1 Yes No 0 5 0 1
R:R:Q134 R:R:Y354 9.02 0 No Yes 7 7 1 2
L:L:?1 R:R:Q134 12.56 1 Yes No 0 7 0 1
R:R:M184 R:R:T135 9.03 1 Yes Yes 7 6 2 1
R:R:Q187 R:R:T135 4.25 1 Yes Yes 6 6 1 1
R:R:F227 R:R:T135 5.19 1 Yes Yes 5 6 1 1
L:L:?1 R:R:T135 6.96 1 Yes Yes 0 6 0 1
R:R:V138 R:R:Y317 7.57 1 No Yes 6 7 1 1
L:L:?1 R:R:V138 10.04 1 Yes No 0 6 0 1
R:R:F227 R:R:M184 4.98 1 Yes Yes 5 7 1 2
R:R:E212 R:R:Q187 11.47 1 Yes Yes 4 6 2 1
R:R:Q187 R:R:Y223 9.02 1 Yes No 6 8 1 2
L:L:?1 R:R:Q187 8.07 1 Yes Yes 0 6 0 1
R:R:F227 R:R:T231 14.27 1 Yes No 5 6 1 2
L:L:?1 R:R:F227 22.17 1 Yes Yes 0 5 0 1
R:R:F228 R:R:Y232 7.22 1 Yes Yes 6 8 2 2
R:R:F228 R:R:S321 5.28 1 Yes No 6 6 2 1
R:R:S321 R:R:Y232 7.63 1 No Yes 6 8 1 2
R:R:F313 R:R:Y317 15.47 0 No Yes 9 7 2 1
R:R:N356 R:R:Y317 6.98 0 No Yes 9 7 2 1
L:L:?1 R:R:Y317 5.53 1 Yes Yes 0 7 0 1
R:R:I320 R:R:S349 7.74 0 No No 7 6 1 2
L:L:?1 R:R:I320 8.66 1 Yes No 0 7 0 1
L:L:?1 R:R:N324 15.74 1 Yes No 0 7 0 1
R:R:I320 R:R:V353 3.07 0 No No 7 7 1 2
L:L:?1 R:R:S321 3.04 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.38
Average Nodes In Shell24.00
Average Hubs In Shell10.00
Average Links In Shell28.00
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 Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.38
Average Nodes In Shell24.00
Average Hubs In Shell10.00
Average Links In Shell28.00
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 🔍)