Code79K
NameVercirnon
SynonymsVercirnon
Identifier4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]benzenesulfonamide
FormulaC22 H21 Cl N2 O4 S
Molecular Weight444.931
SMILESCC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3)[O-])Cl
PubChem10343454
Formal Charge0
Total Atoms51
Total Chiral Atoms0
Total Bonds53
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
5LWE A Protein Chemokine CCR9 Homo sapiens - Vercirnon - 2.8 2016-12-07 10.1038/nature20606

A 2D representation of the interactions of 79K in 5LWE
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:F324 R:R:V72 5.24 2 Yes Yes 8 7 1 2
R:R:W74 R:R:Y73 13.5 0 No Yes 4 7 2 1
R:R:K80 R:R:Y73 23.89 0 No Yes 7 7 2 1
R:R:L88 R:R:Y73 17.58 0 No Yes 5 7 2 1
R:R:Y73 W:W:?1 4.48 0 Yes Yes 7 0 1 0
R:R:C76 R:R:R78 4.18 2 No Yes 6 6 2 1
R:R:C76 R:R:K80 4.85 2 No No 6 7 2 2
R:R:C76 R:R:D327 6.22 2 No No 6 4 2 2
R:R:D84 R:R:R78 10.72 2 No Yes 8 6 1 1
R:R:R323 R:R:R78 14.93 2 No Yes 6 6 1 1
R:R:D327 R:R:R78 15.48 2 No Yes 4 6 2 1
R:R:R78 W:W:?1 3.32 2 Yes Yes 6 0 1 0
R:R:D84 R:R:T81 10.12 2 No No 8 7 1 1
R:R:T81 W:W:?1 4.83 2 No Yes 7 0 1 0
R:R:D143 R:R:T83 7.23 2 Yes No 8 8 2 1
R:R:R144 R:R:T83 11.64 2 Yes No 9 8 1 1
R:R:T83 W:W:?1 7.25 2 No Yes 8 0 1 0
R:R:D84 W:W:?1 14.09 2 No Yes 8 0 1 0
R:R:L87 R:R:Y317 5.86 2 No Yes 8 9 1 1
R:R:L87 W:W:?1 15.13 2 No Yes 8 0 1 0
R:R:D143 R:R:R144 5.96 2 Yes Yes 8 9 2 1
R:R:A147 R:R:R144 5.53 0 No Yes 8 9 2 1
R:R:R144 R:R:T256 6.47 2 Yes No 9 7 1 1
R:R:R144 W:W:?1 11.95 2 Yes Yes 9 0 1 0
R:R:L253 R:R:T256 4.42 0 No No 6 7 2 1
R:R:A255 W:W:?1 8.61 0 No Yes 8 0 1 0
R:R:T256 W:W:?1 7.25 2 No Yes 7 0 1 0
R:R:N313 R:R:V259 5.91 0 No No 9 8 2 1
R:R:V259 W:W:?1 4.07 0 No Yes 8 0 1 0
R:R:N313 R:R:Y317 10.47 0 No Yes 9 9 2 1
R:R:F324 R:R:Y317 5.16 2 Yes Yes 8 9 1 1
R:R:Y317 W:W:?1 10.89 2 Yes Yes 9 0 1 0
R:R:G321 W:W:?1 3.74 0 No Yes 8 0 1 0
R:R:D327 R:R:R323 5.96 2 No No 4 6 2 1
R:R:R323 W:W:?1 14.6 2 No Yes 6 0 1 0
R:R:F324 W:W:?1 11.31 2 Yes Yes 8 0 1 0
R:R:F324 R:R:V318 2.62 2 Yes No 8 7 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.68
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell31.00
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 Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.68
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell31.00

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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 🔍)