CodeK87
Name3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
Synonyms
Identifier3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide
FormulaC36 H38 N6 O6 S
Molecular Weight682.789
SMILESCc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC)C
PubChem9810112
Formal Charge0
Total Atoms87
Total Chiral Atoms0
Total Bonds91
Total Aromatic Bonds30
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
5X93 A Peptide Endothelin ETB Homo sapiens K-8794 - - 2.2 2017-08-16 10.1038/nsmb.3450

A 2D representation of the interactions of K87 in 5X93
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:S376 R:R:V111 6.46 0 No No 7 8 1 2
R:R:A154 R:R:H150 5.85 0 No Yes 6 8 2 1
R:R:H150 R:R:I155 5.3 1 Yes No 8 7 1 2
R:R:H150 R:R:Q181 6.18 1 Yes No 8 6 1 1
R:R:H150 R:R:S184 4.18 1 Yes No 8 8 1 2
R:R:H150 R:R:S379 5.58 1 Yes No 8 9 1 2
L:L:?1 R:R:H150 9.49 1 Yes Yes 0 8 0 1
R:R:K161 R:R:N158 5.6 0 No No 5 7 2 1
R:R:L162 R:R:N158 8.24 0 No No 4 7 2 1
L:L:?1 R:R:N158 7.96 1 Yes No 0 7 0 1
R:R:C174 R:R:F240 4.19 1 Yes Yes 9 5 2 1
R:R:P178 R:R:V177 3.53 1 Yes No 5 5 1 2
R:R:E236 R:R:P178 7.86 1 Yes Yes 5 5 2 1
R:R:F240 R:R:P178 17.34 1 Yes Yes 5 5 1 1
L:L:?1 R:R:P178 3.46 1 Yes Yes 0 5 0 1
R:R:K182 R:R:Q181 13.56 1 Yes No 4 6 1 1
L:L:?1 R:R:Q181 23.86 1 Yes No 0 6 0 1
R:R:E236 R:R:K182 13.5 1 Yes Yes 5 4 2 1
R:R:K182 R:R:L277 4.23 1 Yes Yes 4 6 1 1
L:L:?1 R:R:K182 13.38 1 Yes Yes 0 4 0 1
R:R:V185 R:R:Y281 5.05 0 No No 7 6 2 2
R:R:V185 R:R:W336 3.68 0 No Yes 7 8 2 1
R:R:E236 R:R:F240 8.16 1 Yes Yes 5 5 2 1
R:R:E236 R:R:K273 9.45 1 Yes Yes 5 7 2 2
R:R:F240 R:R:L257 6.09 1 Yes No 5 5 1 2
L:L:?1 R:R:F240 8.35 1 Yes Yes 0 5 0 1
R:R:K273 R:R:L277 4.23 1 Yes Yes 7 6 2 1
R:R:L277 R:R:W276 3.42 1 Yes No 6 4 1 2
R:R:L277 R:R:Y281 3.52 1 Yes No 6 6 1 2
L:L:?1 R:R:L277 7.3 1 Yes Yes 0 6 0 1
R:R:F278 R:R:F282 8.57 1 Yes Yes 6 8 2 2
R:R:F278 R:R:H340 6.79 1 Yes Yes 6 8 2 1
R:R:F282 R:R:H340 15.84 1 Yes Yes 8 8 2 1
R:R:F332 R:R:W336 11.02 1 Yes Yes 9 8 2 1
R:R:F332 R:R:N378 6.04 1 Yes No 9 9 2 2
R:R:H340 R:R:W336 3.17 1 Yes Yes 8 8 1 1
R:R:A375 R:R:W336 9.08 0 No Yes 8 8 2 1
R:R:N378 R:R:W336 5.65 1 No Yes 9 8 2 1
L:L:?1 R:R:W336 12.61 1 Yes Yes 0 8 0 1
R:R:L339 R:R:R343 4.86 1 Yes No 6 6 1 1
R:R:D368 R:R:L339 4.07 1 No Yes 4 6 2 1
R:R:G371 R:R:L339 3.42 0 No Yes 7 6 2 1
L:L:?1 R:R:L339 6.57 1 Yes Yes 0 6 0 1
L:L:?1 R:R:H340 5.42 1 Yes Yes 0 8 0 1
R:R:D368 R:R:R343 13.1 1 No No 4 6 2 1
L:L:?1 R:R:R343 6.4 1 Yes No 0 6 0 1
L:L:?1 R:R:I372 13.54 1 Yes No 0 6 0 1
L:L:?1 R:R:S376 3.96 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.41
Average Nodes In Shell36.00
Average Hubs In Shell15.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell43.00
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 Links13.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.41
Average Nodes In Shell36.00
Average Hubs In Shell15.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell43.00

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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 🔍)