Code8B8
Name(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
Synonyms
Identifier(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
FormulaC32 H36 N6 O5
Molecular Weight584.665
SMILESC[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]
PubChem9829828
Formal Charge0
Total Atoms79
Total Chiral Atoms1
Total Bonds83
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
7W41 A Peptide Bombesin BB2 Homo Sapiens PD176252 - - 2.95 2023-02-22 10.1073/pnas.2216230120

A 2D representation of the interactions of 8B8 in 7W41
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:C93 R:R:Q120 4.58 0 No No 7 6 2 1
R:R:I116 R:R:Q120 4.12 0 No No 5 6 2 1
R:R:E175 R:R:P117 6.29 1 Yes No 5 5 1 1
R:R:P117 R:R:S179 5.34 1 No No 5 5 1 2
L:L:?1 R:R:P117 10.97 1 Yes No 0 5 0 1
L:L:?1 R:R:Q120 10.38 1 Yes No 0 6 0 1
R:R:E175 R:R:L121 9.28 1 Yes No 5 4 1 2
R:R:V124 R:R:W277 4.9 0 No Yes 7 8 2 1
R:R:E175 R:R:H210 3.69 1 Yes Yes 5 6 1 1
L:L:?1 R:R:E175 16.23 1 Yes Yes 0 5 0 1
R:R:P198 R:R:S179 5.34 1 No No 4 5 1 2
R:R:P198 R:R:Y199 5.56 1 No Yes 4 5 1 1
L:L:?1 R:R:P198 15.54 1 Yes No 0 4 0 1
R:R:R287 R:R:Y199 4.12 0 No Yes 4 5 2 1
R:R:Y199 R:R:Y291 11.91 1 Yes Yes 5 1 1 2
L:L:?1 R:R:Y199 13.06 1 Yes Yes 0 5 0 1
R:R:P207 R:R:Y291 6.95 0 No Yes 3 1 1 2
L:L:?1 R:R:P207 8.23 1 Yes No 0 3 0 1
R:R:H210 R:R:S214 4.18 1 Yes No 6 6 1 2
R:R:H210 R:R:Y284 6.53 1 Yes Yes 6 5 1 1
L:L:?1 R:R:H210 7.16 1 Yes Yes 0 6 0 1
R:R:S214 R:R:Y284 7.63 1 No Yes 6 5 2 1
R:R:F215 R:R:Y219 8.25 1 No Yes 6 8 2 2
R:R:F215 R:R:H281 6.79 1 No No 6 7 2 1
R:R:H281 R:R:Y219 7.62 1 No Yes 7 8 1 2
R:R:F273 R:R:W277 14.03 0 No Yes 9 8 2 1
R:R:N280 R:R:W277 4.52 1 Yes Yes 5 8 1 1
R:R:A311 R:R:W277 6.48 1 No Yes 8 8 2 1
L:L:?1 R:R:W277 8.24 1 Yes Yes 0 8 0 1
R:R:A307 R:R:N280 4.69 0 No Yes 6 5 2 1
R:R:A311 R:R:N280 4.69 1 No Yes 8 5 2 1
L:L:?1 R:R:N280 4.59 1 Yes Yes 0 5 0 1
L:L:?1 R:R:H281 6.44 1 Yes No 0 7 0 1
R:R:S288 R:R:Y284 5.09 0 No Yes 4 5 2 1
L:L:?1 R:R:Y284 26.11 1 Yes Yes 0 5 0 1
L:L:?1 R:R:R308 10.15 1 Yes No 0 5 0 1
L:L:?1 R:R:P200 1.83 1 Yes No 0 5 0 1
R:R:N203 R:R:P200 1.63 0 No No 2 5 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.69
Average Nodes In Shell29.00
Average Hubs In Shell9.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell32.00
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 Hub6.00
Average Interaction Strength10.69
Average Nodes In Shell29.00
Average Hubs In Shell9.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell32.00

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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 🔍)