CodeK86
NameBosentan
Synonymsbosentanum
Identifier4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
FormulaC27 H29 N5 O6 S
Molecular Weight551.614
SMILESCC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC
PubChem104865
Formal Charge0
Total Atoms68
Total Chiral Atoms0
Total Bonds71
Total Aromatic Bonds24
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
5XPR A Peptide Endothelin ETB Homo sapiens Bosentan - - 3.6 2017-08-16 10.1038/nsmb.3450

A 2D representation of the interactions of K86 in 5XPR
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:D154 R:R:H150 7.56 1 No Yes 6 8 1 1
R:R:H150 R:R:Q181 7.42 1 Yes No 8 6 1 1
R:R:H150 R:R:S184 6.97 1 Yes No 8 8 1 2
R:R:H150 R:R:S379 6.97 1 Yes No 8 9 1 2
L:L:?1 R:R:H150 4.32 1 Yes Yes 0 8 0 1
R:R:D154 R:R:I155 4.2 1 No Yes 6 7 1 2
L:L:?1 R:R:D154 4.56 1 Yes No 0 6 0 1
R:R:P178 R:R:V177 3.53 0 No Yes 5 5 1 2
R:R:F240 R:R:P178 13 0 No No 5 5 2 1
L:L:?1 R:R:P178 6.62 1 Yes No 0 5 0 1
R:R:K182 R:R:Q181 8.14 1 Yes No 4 6 1 1
L:L:?1 R:R:Q181 14.31 1 Yes No 0 6 0 1
R:R:E236 R:R:K182 12.15 1 Yes Yes 5 4 2 1
R:R:K182 R:R:L277 4.23 1 Yes No 4 6 1 1
L:L:?1 R:R:K182 19.9 1 Yes Yes 0 4 0 1
R:R:V185 R:R:W336 9.81 0 No Yes 7 8 2 1
R:R:E236 R:R:F240 7 1 Yes No 5 5 2 2
R:R:E236 R:R:Y269 11.22 1 Yes Yes 5 3 2 2
R:R:E236 R:R:K273 6.75 1 Yes Yes 5 7 2 1
R:R:K273 R:R:Y269 11.94 1 Yes Yes 7 3 1 2
R:R:K273 R:R:L277 8.46 1 Yes No 7 6 1 1
L:L:?1 R:R:K273 4.74 1 Yes Yes 0 7 0 1
L:L:?1 R:R:L277 14.88 1 Yes No 0 6 0 1
R:R:F278 R:R:F282 7.5 1 Yes Yes 6 8 2 2
R:R:F278 R:R:H340 11.31 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 22.05 1 Yes Yes 9 8 2 1
R:R:F332 R:R:N378 6.04 1 Yes Yes 9 9 2 2
R:R:H340 R:R:W336 8.46 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 7.91 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W336 9.95 1 Yes Yes 0 8 0 1
L:L:?1 R:R:L339 7.44 1 Yes No 0 6 0 1
L:L:?1 R:R:H340 6.91 1 Yes Yes 0 8 0 1
L:L:?1 R:R:R343 16.33 1 Yes No 0 6 0 1
L:L:?1 R:R:I372 10.55 1 Yes No 0 6 0 1
R:R:G371 R:R:L339 3.42 0 No No 7 6 2 1
R:R:D368 R:R:L339 1.36 0 No No 4 6 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.04
Average Nodes In Shell28.00
Average Hubs In Shell14.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell35.00
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 Hub5.00
Average Interaction Strength10.04
Average Nodes In Shell28.00
Average Hubs In Shell14.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell35.00

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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 🔍)