CodeAZJ
Nameethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
Synonyms
Identifierethyl 5-cyano-2-methyl-6-[4-[(phenylmethyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
FormulaC23 H26 N4 O5 S
Molecular Weight470.541
SMILESCCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N
PubChem23649325
Formal Charge0
Total Atoms59
Total Chiral Atoms0
Total Bonds61
Total Aromatic Bonds12
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
4NTJ A Nucleotide P2Y P2Y12 Homo sapiens AZD1283 - - 2.62 2014-03-26 10.1038/nature13083

A 2D representation of the interactions of AZJ in 4NTJ
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:M160 R:R:V102 6.09 0 No No 4 6 2 1
R:R:F104 R:R:Y105 8.25 2 Yes No 6 5 2 1
R:R:F104 R:R:L284 3.65 2 Yes No 6 6 2 2
R:R:L284 R:R:Y105 5.86 2 No No 6 5 2 1
L:L:?1 R:R:Y105 29.63 2 Yes No 0 5 0 1
R:R:M108 R:R:Y109 10.78 0 No Yes 7 7 2 1
R:R:F252 R:R:M108 3.73 0 Yes No 7 7 1 2
R:R:C194 R:R:Y109 16.13 2 No Yes 5 7 1 1
R:R:H253 R:R:Y109 9.8 0 Yes Yes 8 7 2 1
L:L:?1 R:R:Y109 4.04 2 Yes Yes 0 7 0 1
R:R:L155 R:R:V190 4.47 0 No Yes 5 5 2 1
R:R:N159 R:R:W186 5.65 2 Yes Yes 5 5 1 2
R:R:H187 R:R:N159 21.68 0 No Yes 4 5 2 1
R:R:N159 R:R:V190 7.39 2 Yes Yes 5 5 1 1
L:L:?1 R:R:N159 6.31 2 Yes Yes 0 5 0 1
R:R:V190 R:R:W186 7.36 2 Yes Yes 5 5 1 2
L:L:?1 R:R:V190 5.13 2 Yes Yes 0 5 0 1
L:L:?1 R:R:N191 17.35 2 Yes No 0 5 0 1
L:L:?1 R:R:C194 7.29 2 Yes No 0 5 0 1
R:R:H253 R:R:Q195 8.65 0 Yes No 8 3 2 2
R:R:Q195 R:R:R256 17.52 0 No No 3 6 2 1
R:R:F252 R:R:H253 13.58 0 Yes Yes 7 8 1 2
R:R:F252 R:R:T283 6.49 0 Yes No 7 6 1 2
R:R:F252 R:R:L284 6.09 0 Yes No 7 6 1 2
L:L:?1 R:R:F252 7 2 Yes Yes 0 7 0 1
R:R:R256 R:R:T260 7.76 0 No No 6 5 1 2
L:L:?1 R:R:R256 10.47 2 Yes No 0 6 0 1
R:R:L276 R:R:Y259 15.24 0 No Yes 4 4 2 1
R:R:V279 R:R:Y259 5.05 0 No Yes 5 4 2 1
L:L:?1 R:R:Y259 5.39 2 Yes Yes 0 4 0 1
L:L:?1 R:R:K280 22.68 2 Yes No 0 5 0 1
L:L:?1 R:R:V102 3.42 2 Yes No 0 6 0 1
L:L:?1 R:R:A255 1.81 2 Yes No 0 4 0 1
R:R:S101 R:R:V102 1.62 0 No No 6 6 2 1
R:R:T275 R:R:Y259 1.25 0 No Yes 1 4 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.04
Average Nodes In Shell28.00
Average Hubs In Shell9.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell30.00
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 Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.04
Average Nodes In Shell28.00
Average Hubs In Shell9.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell30.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)