CodeV0S
Name3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
Synonyms
Identifier3-chloranyl-~{N}-[4-(methylamino)cyclohexyl]-~{N}-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
FormulaC28 H28 Cl N3 O S
Molecular Weight490.059
SMILESCNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl
PubChem
Formal Charge0
Total Atoms62
Total Chiral Atoms0
Total Bonds66
Total Aromatic Bonds22
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6XBL F Protein Frizzled SMO Homo sapiens SAG Cholesterol Gi1/Beta1/Gamma2 3.96 2020-09-30 10.1038/s41589-020-0646-2

A 2D representation of the interactions of V0S in 6XBL
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:F484 R:R:Y207 6.19 1 Yes Yes 6 7 1 2
R:R:V488 R:R:Y207 7.57 1 No Yes 6 7 2 2
R:R:I215 R:R:P220 5.08 0 No Yes 5 8 2 2
R:R:I215 R:R:M301 7.29 0 No No 5 4 2 1
R:R:N219 R:R:P220 6.52 1 Yes Yes 7 8 1 2
R:R:L221 R:R:N219 5.49 1 Yes Yes 6 7 1 1
R:R:F222 R:R:N219 8.46 1 Yes Yes 6 7 2 1
R:R:N219 R:R:V386 4.43 1 Yes Yes 7 5 1 2
L:L:?1 R:R:N219 12.94 1 Yes Yes 0 7 0 1
R:R:L221 R:R:P220 3.28 1 Yes Yes 6 8 1 2
R:R:F484 R:R:P220 4.33 1 Yes Yes 6 8 1 2
R:R:F222 R:R:L221 2.44 1 Yes Yes 6 6 2 1
R:R:F484 R:R:L221 2.44 1 Yes Yes 6 6 1 1
R:R:L221 R:R:P513 6.57 1 Yes Yes 6 8 1 1
L:L:?1 R:R:L221 1.86 1 Yes Yes 0 6 0 1
R:R:F222 R:R:V386 2.62 1 Yes Yes 6 5 2 2
R:R:F222 R:R:P513 8.67 1 Yes Yes 6 8 2 1
R:R:F222 R:R:L515 3.65 1 Yes Yes 6 5 2 2
R:R:S387 R:R:W281 2.47 1 Yes Yes 8 7 2 2
R:R:M525 R:R:W281 9.31 1 No Yes 5 7 2 2
R:R:W281 W:W:?1 4.57 1 Yes Yes 7 0 2 1
R:R:L303 R:R:M301 4.24 1 No No 3 4 1 1
L:L:?1 R:R:M301 5.71 1 Yes No 0 4 0 1
L:L:?1 R:R:L303 1.86 1 Yes No 0 3 0 1
R:R:L325 R:R:M525 4.24 1 No No 5 5 2 2
R:R:L325 W:W:?1 2.78 1 No Yes 5 0 2 1
R:R:F332 W:W:?1 2.45 1 Yes Yes 9 0 2 1
R:R:K395 R:R:Q380 4.07 1 Yes No 3 7 1 2
R:R:N396 R:R:Q380 11.88 1 No No 7 7 2 2
R:R:D382 R:R:G383 3.35 1 Yes Yes 9 8 1 2
R:R:D382 R:R:Y394 6.9 1 Yes Yes 9 5 1 1
R:R:D382 R:R:K395 2.77 1 Yes Yes 9 3 1 1
L:L:?1 R:R:D382 1.83 1 Yes Yes 0 9 0 1
R:R:D384 R:R:V386 5.84 1 Yes Yes 8 5 1 2
R:R:D384 R:R:S387 11.78 1 Yes Yes 8 8 1 2
R:R:D384 R:R:Y394 16.09 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 1.83 1 Yes Yes 0 8 0 1
R:R:F391 R:R:Y394 8.25 1 Yes Yes 8 5 2 1
R:R:F391 W:W:?1 14.67 1 Yes Yes 8 0 2 1
L:L:?1 R:R:Y394 8.68 1 Yes Yes 0 5 0 1
R:R:Y394 W:W:?1 7.06 1 Yes Yes 5 0 1 1
R:R:K395 R:R:N396 6.99 1 Yes No 3 7 1 2
R:R:E481 R:R:K395 4.05 1 No Yes 5 3 1 1
L:L:?1 R:R:K395 10.44 1 Yes Yes 0 3 0 1
R:R:H470 R:R:R400 3.39 1 Yes Yes 7 9 2 2
R:R:D473 R:R:R400 10.72 1 No Yes 8 9 1 2
R:R:H470 R:R:V404 12.45 1 Yes No 7 7 2 2
R:R:V404 W:W:?1 5.98 1 No Yes 7 0 2 1
R:R:I408 R:R:V463 4.61 1 No No 7 7 2 2
R:R:I408 W:W:?1 10.03 1 No Yes 7 0 2 1
R:R:V463 W:W:?1 2.99 1 No Yes 7 0 2 1
R:R:H470 R:R:T466 6.85 1 Yes No 7 8 2 2
R:R:T466 W:W:?1 2.96 1 No Yes 8 0 2 1
R:R:H470 R:R:N521 2.55 1 Yes No 7 8 2 2
R:R:H470 W:W:?1 10.33 1 Yes Yes 7 0 2 1
R:R:D473 R:R:W480 2.23 1 No Yes 8 9 1 1
L:L:?1 R:R:D473 11.87 1 Yes No 0 8 0 1
R:R:N476 R:R:W480 25.99 0 No Yes 6 9 2 1
R:R:Q477 R:R:W480 2.19 0 No Yes 6 9 2 1
R:R:E481 R:R:Q477 6.37 1 No No 5 6 1 2
R:R:N511 R:R:W480 11.3 1 Yes Yes 4 9 2 1
R:R:P513 R:R:W480 14.86 1 Yes Yes 8 9 1 1
L:L:?1 R:R:W480 3.83 1 Yes Yes 0 9 0 1
L:L:?1 R:R:E481 8.92 1 Yes No 0 5 0 1
R:R:F484 R:R:V488 6.55 1 Yes No 6 6 1 2
L:L:?1 R:R:F484 13.94 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 3.32 1 Yes Yes 0 8 0 1
R:R:E518 R:R:L515 3.98 0 No Yes 7 5 1 2
R:R:E518 R:R:V517 7.13 0 No No 7 6 1 2
L:L:?1 R:R:E518 8.92 1 Yes No 0 7 0 1
R:R:N521 W:W:?1 5.51 1 No Yes 8 0 2 1
R:R:M525 W:W:?1 18.45 1 No Yes 5 0 2 1
R:R:T528 W:W:?1 19.24 0 No Yes 7 0 2 1
L:L:?1 W:W:?1 2.81 1 Yes Yes 0 0 0 1
R:R:E208 R:R:L303 1.33 0 No No 4 3 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub10.00
Average Interaction Strength6.58
Average Nodes In Shell45.00
Average Hubs In Shell24.00
Average Links In Shell75.00
Average Links Mediated by Hubs In Shell67.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7ZI0 F Protein Frizzled SMO Homo sapiens SAG Cholesterol - 3 2022-06-15 10.1126/sciadv.abm5563

A 2D representation of the interactions of V0S in 7ZI0
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:P196 R:R:P220 7.79 1 Yes No 7 8 2 2
R:R:F484 R:R:P196 5.78 1 Yes Yes 6 7 1 2
R:R:I215 R:R:Y207 4.84 1 Yes Yes 5 7 1 2
R:R:F484 R:R:Y207 8.25 1 Yes Yes 6 7 1 2
R:R:I215 R:R:M301 11.66 1 Yes No 5 4 1 1
R:R:F484 R:R:I215 6.28 1 Yes Yes 6 5 1 1
L:L:?1 R:R:I215 4.8 1 Yes Yes 0 5 0 1
R:R:N219 R:R:P220 6.52 1 Yes No 7 8 1 2
R:R:L221 R:R:N219 5.49 1 No Yes 6 7 1 1
R:R:F222 R:R:N219 8.46 1 Yes Yes 6 7 2 1
R:R:D384 R:R:N219 6.73 1 No Yes 8 7 2 1
R:R:N219 R:R:V386 4.43 1 Yes Yes 7 5 1 2
L:L:?1 R:R:N219 8.32 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 5.78 1 Yes No 6 8 1 2
L:L:?1 R:R:L221 12.11 1 Yes No 0 6 0 1
R:R:F222 R:R:V386 5.24 1 Yes Yes 6 5 2 2
R:R:F222 R:R:P513 7.22 1 Yes No 6 8 2 1
R:R:L303 R:R:M301 5.65 1 Yes No 3 4 2 1
L:L:?1 R:R:M301 7.61 1 Yes No 0 4 0 1
R:R:D382 R:R:L303 6.79 1 No Yes 9 3 2 2
R:R:K395 R:R:L303 8.46 1 Yes Yes 3 3 1 2
R:R:D382 R:R:Y394 5.75 1 No Yes 9 5 2 1
R:R:D382 R:R:K395 4.15 1 No Yes 9 3 2 1
R:R:D384 R:R:V386 10.22 1 No Yes 8 5 2 2
R:R:D384 R:R:S387 8.83 1 No No 8 8 2 2
R:R:S387 R:R:Y394 5.09 0 No Yes 8 5 2 1
R:R:F391 R:R:Y394 9.28 0 No Yes 8 5 2 1
L:L:?1 R:R:Y394 8.68 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 11.19 1 Yes No 3 7 1 2
L:L:?1 R:R:K395 16.13 1 Yes Yes 0 3 0 1
R:R:Q477 R:R:Y397 16.91 1 Yes Yes 6 3 1 2
R:R:E481 R:R:Y397 5.61 0 No Yes 5 3 1 2
R:R:Q477 R:R:R400 14.02 1 Yes No 6 9 1 2
R:R:D473 R:R:Y472 5.75 1 Yes Yes 8 7 1 2
R:R:N476 R:R:Y472 9.3 1 No Yes 6 7 2 2
R:R:W480 R:R:Y472 4.82 1 Yes Yes 9 7 1 2
R:R:D473 R:R:W480 4.47 1 Yes Yes 8 9 1 1
R:R:D473 R:R:E518 6.5 1 Yes No 8 7 1 1
L:L:?1 R:R:D473 10.05 1 Yes Yes 0 8 0 1
R:R:N476 R:R:W480 6.78 1 No Yes 6 9 2 1
R:R:Q477 R:R:W480 4.38 1 Yes Yes 6 9 1 1
L:L:?1 R:R:Q477 10.75 1 Yes Yes 0 6 0 1
R:R:N511 R:R:W480 6.78 1 Yes Yes 4 9 2 1
R:R:P513 R:R:W480 20.27 1 No Yes 8 9 1 1
L:L:?1 R:R:W480 5.37 1 Yes Yes 0 9 0 1
L:L:?1 R:R:E481 8.92 1 Yes No 0 5 0 1
R:R:F484 R:R:V488 6.55 1 Yes No 6 6 1 2
L:L:?1 R:R:F484 16.39 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 12.16 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 8.92 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub8.00
Average Interaction Strength10.02
Average Nodes In Shell31.00
Average Hubs In Shell17.00
Average Links In Shell50.00
Average Links Mediated by Hubs In Shell49.00
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 Hub9.00
Average Interaction Strength8.30
Average Nodes In Shell38.00
Average Hubs In Shell20.50
Average Links In Shell62.50
Average Links Mediated by Hubs In Shell58.00

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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 🔍)