Code8UN
Name2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Synonyms
Identifier2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
FormulaC30 H27 Br N4 O3
Molecular Weight571.464
SMILESC[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N
PubChem126961335
Formal Charge0
Total Atoms65
Total Chiral Atoms1
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
5NDZ A Peptide Proteinase-activated PAR2 Homo sapiens - AZ3451; Na - 3.6 2017-05-03 10.1038/nature22309

A 2D representation of the interactions of 8UN in 5NDZ
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:F165 R:R:N116 14.5 3 Yes No 7 9 2 2
R:R:N116 R:R:W199 13.56 3 No Yes 9 9 2 1
R:R:L119 R:R:L123 6.92 0 No No 6 7 2 1
R:R:L119 R:R:W199 6.83 0 No Yes 6 9 2 1
R:R:F154 R:R:L123 3.65 3 No No 5 7 1 1
R:R:L123 W:W:?1 14.18 3 No Yes 7 0 1 0
R:R:F154 R:R:W127 7.02 3 No No 5 7 1 2
R:R:G153 R:R:Y210 5.79 0 No No 6 5 2 1
R:R:F154 W:W:?1 13.36 3 No Yes 5 0 1 0
R:R:A157 W:W:?1 10.37 0 No Yes 5 0 1 0
R:R:C161 R:R:F165 4.19 0 No Yes 7 7 1 2
R:R:C161 R:R:I202 4.91 0 No No 7 8 1 2
R:R:C161 W:W:?1 4.64 0 No Yes 7 0 1 0
R:R:F165 R:R:W199 6.01 3 Yes Yes 7 9 2 1
R:R:W199 W:W:?1 20 3 Yes Yes 9 0 1 0
R:R:L203 W:W:?1 10.13 0 No Yes 3 0 1 0
R:R:T206 R:R:Y210 4.99 0 No No 7 5 2 1
R:R:Y210 W:W:?1 18.87 0 No Yes 5 0 1 0
R:R:V211 W:W:?1 3.27 0 No Yes 3 0 1 0
R:R:L203 R:R:L204 2.77 0 No No 3 4 1 2
R:R:V211 R:R:V212 1.6 0 No No 3 4 1 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub1.00
Average Interaction Strength11.85
Average Nodes In Shell18.00
Average Hubs In Shell3.00
Average Links In Shell21.00
Average Links Mediated by Hubs In Shell13.00
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 Links8.00
Average Number Of Links With An Hub1.00
Average Interaction Strength11.85
Average Nodes In Shell18.00
Average Hubs In Shell3.00
Average Links In Shell21.00
Average Links Mediated by Hubs In Shell13.00

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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 🔍)