CodeLKD
Name3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
Synonyms
Identifier3-chloranyl-4,7-bis(fluoranyl)-~{N}-[(2-methoxy-5-pyridin-4-yl-phenyl)methyl]-~{N}-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
FormulaC29 H28 Cl F2 N3 O2 S
Molecular Weight556.066
SMILESCNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
PubChem
Formal Charge0
Total Atoms66
Total Chiral Atoms0
Total Bonds70
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
6O3C F Protein Frizzled SMO Mus musculus SAG21k Cholesterol - 2.8 2019-07-03 10.1038/s41586-019-1355-4

A 2D representation of the interactions of LKD in 6O3C
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:I219 R:R:Y211 7.25 0 No Yes 6 7 2 2
R:R:F488 R:R:Y211 8.25 0 Yes Yes 7 7 1 2
R:R:I219 R:R:M305 10.2 0 No No 6 6 2 1
R:R:N223 R:R:P224 4.89 1 Yes Yes 7 7 1 2
R:R:L225 R:R:N223 5.49 1 No Yes 5 7 1 1
R:R:F226 R:R:N223 7.25 1 Yes Yes 6 7 2 1
L:L:?1 R:R:N223 9.85 1 Yes Yes 0 7 0 1
R:R:F488 R:R:P224 4.33 0 Yes Yes 7 7 1 2
L:L:?1 R:R:L225 7.22 1 Yes No 0 5 0 1
R:R:F226 R:R:V390 5.24 1 Yes No 6 6 2 2
R:R:F226 R:R:P517 4.33 1 Yes No 6 9 2 1
L:L:?1 R:R:M305 5.53 1 Yes No 0 6 0 1
R:R:F307 R:R:K399 6.2 0 No Yes 3 4 2 1
R:R:D386 R:R:Y398 5.75 0 No Yes 9 5 2 1
R:R:D386 R:R:K399 4.15 0 No Yes 9 4 2 1
R:R:D388 R:R:V390 7.3 1 Yes No 8 6 1 2
R:R:D388 R:R:S391 8.83 1 Yes No 8 7 1 2
R:R:D388 R:R:Y398 5.75 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D388 6.19 1 Yes Yes 0 8 0 1
R:R:S391 R:R:Y398 5.09 1 No Yes 7 5 2 1
R:R:F395 R:R:Y398 5.16 1 Yes Yes 8 5 2 1
R:R:F395 W:W:?1 12.23 1 Yes Yes 8 0 2 2
L:L:?1 R:R:Y398 13.76 1 Yes Yes 0 5 0 1
R:R:Y398 W:W:?1 5.88 1 Yes Yes 5 0 1 2
R:R:K399 R:R:N400 5.6 0 Yes No 4 7 1 2
L:L:?1 R:R:K399 12.87 1 Yes Yes 0 4 0 1
R:R:Q481 R:R:Y401 18.04 1 Yes No 7 4 1 2
R:R:D477 R:R:R404 7.15 1 Yes No 8 9 1 2
R:R:D477 R:R:Y476 4.6 1 Yes Yes 8 8 1 2
R:R:W484 R:R:Y476 6.75 1 Yes Yes 9 8 2 2
R:R:D477 R:R:W484 6.7 1 Yes Yes 8 9 1 2
L:L:?1 R:R:D477 7.08 1 Yes Yes 0 8 0 1
R:R:Q481 R:R:W484 4.38 1 Yes Yes 7 9 1 2
R:R:E485 R:R:Q481 6.37 1 No Yes 5 7 1 1
L:L:?1 R:R:Q481 4.34 1 Yes Yes 0 7 0 1
R:R:P517 R:R:W484 21.62 0 No Yes 9 9 1 2
L:L:?1 R:R:E485 9.5 1 Yes No 0 5 0 1
R:R:F488 R:R:V492 5.24 0 Yes No 7 5 1 2
L:L:?1 R:R:F488 11.91 1 Yes Yes 0 7 0 1
L:L:?1 R:R:P517 6.42 1 Yes No 0 9 0 1
L:L:?1 R:R:E522 12.09 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.90
Average Nodes In Shell29.00
Average Hubs In Shell15.00
Average Links In Shell41.00
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 Hub7.00
Average Interaction Strength8.90
Average Nodes In Shell29.00
Average Hubs In Shell15.00
Average Links In Shell41.00
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 🔍)