CodeVIS
NameVismodegib
Synonyms
  • Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)-
  • 2-chloro-N-(4-chloro-3-pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
  • Vismodegibum
  • Vismodegib
  • Vismodégib
Identifier2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
FormulaC19 H14 Cl2 N2 O3 S
Molecular Weight421.297
SMILESCS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl
PubChem24776445
Formal Charge0
Total Atoms41
Total Chiral Atoms0
Total Bonds43
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
5L7I F Protein Frizzled SMO Homo sapiens Vismodegib - - 3.3 2016-07-20 10.1038/nature18934

A 2D representation of the interactions of VIS in 5L7I
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:F222 R:R:N219 8.46 0 Yes Yes 6 7 2 2
R:R:D384 R:R:N219 6.73 1 Yes Yes 8 7 1 2
R:R:F222 R:R:V386 5.24 0 Yes Yes 6 5 2 1
R:R:F222 R:R:P513 4.33 0 Yes No 6 8 2 1
R:R:H227 R:R:V386 6.92 0 Yes Yes 7 5 2 1
R:R:M230 R:R:V386 4.56 0 No Yes 7 5 2 1
R:R:V321 R:R:W281 6.13 0 No Yes 8 7 2 1
R:R:I389 R:R:W281 15.27 0 No Yes 9 7 2 1
R:R:L522 R:R:W281 5.69 1 No Yes 7 7 2 1
R:R:F526 R:R:W281 5.01 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 6.79 1 Yes Yes 0 7 0 1
R:R:L325 R:R:M525 4.24 0 No Yes 5 5 2 1
R:R:D382 R:R:Y394 5.75 1 No Yes 9 5 2 1
R:R:D384 R:R:V386 5.84 1 Yes Yes 8 5 1 1
R:R:D384 R:R:Y394 8.05 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 9.89 1 Yes Yes 0 8 0 1
L:L:?1 R:R:V386 3.95 1 Yes Yes 0 5 0 1
R:R:I389 R:R:S387 6.19 0 No No 9 8 2 1
R:R:S387 R:R:Y394 6.36 1 No Yes 8 5 1 1
L:L:?1 R:R:S387 8.96 1 Yes No 0 8 0 1
R:R:F391 R:R:Y394 7.22 0 No Yes 8 5 2 1
L:L:?1 R:R:Y394 13.21 1 Yes Yes 0 5 0 1
R:R:Q477 R:R:Y397 12.4 0 No Yes 6 3 1 2
R:R:H470 R:R:R400 9.03 1 Yes No 7 9 2 2
R:R:D473 R:R:R400 7.15 1 Yes No 8 9 1 2
R:R:N521 R:R:T466 5.85 1 Yes No 8 8 1 2
R:R:M525 R:R:T466 4.52 1 Yes No 5 8 1 2
R:R:C469 R:R:N521 9.45 0 No Yes 7 8 2 1
R:R:H470 R:R:N521 11.48 1 Yes Yes 7 8 2 1
R:R:H470 R:R:M525 3.94 1 Yes Yes 7 5 2 1
R:R:D473 R:R:W480 4.47 1 Yes Yes 8 9 1 2
R:R:D473 R:R:E518 12.99 1 Yes No 8 7 1 1
L:L:?1 R:R:D473 5.4 1 Yes Yes 0 8 0 1
L:L:?1 R:R:Q477 13.23 1 Yes No 0 6 0 1
R:R:P513 R:R:W480 20.27 0 No Yes 8 9 1 2
L:L:?1 R:R:P513 11.97 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 20.2 1 Yes No 0 7 0 1
R:R:M525 R:R:N521 7.01 1 Yes Yes 5 8 1 1
L:L:?1 R:R:N521 4.55 1 Yes Yes 0 8 0 1
R:R:F526 R:R:L522 4.87 1 Yes No 9 7 2 2
L:L:?1 R:R:M525 3.75 1 Yes Yes 0 5 0 1
R:R:G383 R:R:Y394 2.9 0 No Yes 8 5 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.26
Average Nodes In Shell30.00
Average Hubs In Shell15.00
Average Links In Shell42.00
Average Links Mediated by Hubs In Shell41.00
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 Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.26
Average Nodes In Shell30.00
Average Hubs In Shell15.00
Average Links In Shell42.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)