CodeSG8
Name3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
Synonyms
Identifier3-chloranyl-4,7-bis(fluoranyl)-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
FormulaC28 H26 Cl F2 N3 O S
Molecular Weight526.04
SMILESCNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
PubChem
Formal Charge0
Total Atoms62
Total Chiral Atoms0
Total Bonds66
Total Aromatic Bonds22
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
4QIN F Protein Frizzled SMO Homo sapiens SAG1.5 - - 2.6 2014-07-23 10.1038/ncomms5355

A 2D representation of the interactions of SG8 in 4QIN
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 5.05 1 No Yes 6 7 2 2
R:R:I215 R:R:P220 6.77 0 No Yes 5 8 2 2
R:R:F484 R:R:I215 6.28 1 Yes No 6 5 1 2
R:R:N219 R:R:P220 4.89 1 Yes Yes 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 Yes Yes 8 7 1 1
L:L:?1 R:R:N219 8.98 1 Yes Yes 0 7 0 1
R:R:L221 R:R:R512 4.86 1 No No 6 6 1 2
L:L:?1 R:R:L221 11.32 1 Yes No 0 6 0 1
R:R:F222 R:R:V386 5.24 1 Yes No 6 5 2 2
R:R:F222 R:R:R512 17.1 1 Yes No 6 6 2 2
R:R:F222 R:R:P513 8.67 1 Yes No 6 8 2 1
R:R:L303 R:R:M301 8.48 1 No No 3 4 2 1
L:L:?1 R:R:M301 7.71 1 Yes No 0 4 0 1
R:R:D382 R:R:L303 5.43 1 No No 9 3 2 2
R:R:K395 R:R:L303 7.05 1 Yes No 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 6.91 1 No Yes 9 3 2 1
R:R:D384 R:R:V386 7.3 1 Yes No 8 5 1 2
R:R:D384 R:R:S387 8.83 1 Yes No 8 8 1 2
R:R:D384 R:R:Y394 5.75 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 15.54 1 Yes Yes 0 8 0 1
R:R:S387 R:R:Y394 5.09 1 No Yes 8 5 2 1
R:R:I389 R:R:Y394 4.84 0 No Yes 9 5 2 1
R:R:F391 R:R:Y394 10.32 0 No Yes 8 5 2 1
L:L:?1 R:R:Y394 14.7 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 8.39 1 Yes No 3 7 1 2
L:L:?1 R:R:K395 13.07 1 Yes Yes 0 3 0 1
R:R:Q477 R:R:Y397 15.78 1 Yes Yes 6 3 1 2
R:R:E481 R:R:Y397 5.61 1 No Yes 5 3 1 2
R:R:Q477 R:R:R400 9.35 1 Yes No 6 9 1 2
R:R:D473 R:R:W480 5.58 0 No Yes 8 9 1 2
L:L:?1 R:R:D473 9.62 1 Yes No 0 8 0 1
R:R:E481 R:R:Q477 8.92 1 No Yes 5 6 1 1
L:L:?1 R:R:Q477 9.43 1 Yes Yes 0 6 0 1
R:R:P513 R:R:W480 21.62 0 No Yes 8 9 1 2
L:L:?1 R:R:E481 7.95 1 Yes No 0 5 0 1
R:R:F484 R:R:V488 5.24 1 Yes No 6 6 1 2
L:L:?1 R:R:F484 13.95 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 9.85 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 7.23 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.78
Average Nodes In Shell29.00
Average Hubs In Shell12.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell40.00
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 Hub6.00
Average Interaction Strength10.78
Average Nodes In Shell29.00
Average Hubs In Shell12.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)