Code4IE
Name[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
SynonymsVUF11222
Identifier[4-(2-bromophenyl)phenyl]methyl-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
FormulaC25 H31 Br N
Molecular Weight425.424
SMILESCC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C
PubChem71459295
Formal Charge1
Total Atoms58
Total Chiral Atoms2
Total Bonds61
Total Aromatic Bonds12
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
8HNM A Protein Chemokine CXCR3 Homo Sapiens VUF11222 - Gi1/Beta1/Gamma2 2.94 2023-11-29 10.1038/s41594-023-01175-5

A 2D representation of the interactions of 4IE in 8HNM
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:L106 R:R:Y60 7.03 7 Yes Yes 8 8 2 1
R:R:A110 R:R:Y60 5.34 0 No Yes 7 8 2 1
R:R:Y308 R:R:Y60 3.97 7 Yes Yes 6 8 1 1
L:L:?1 R:R:Y60 4.77 7 Yes Yes 0 8 0 1
R:R:L106 R:R:Y308 3.52 7 Yes Yes 8 6 2 1
R:R:L108 R:R:W109 5.69 0 No No 6 5 2 1
L:L:?1 R:R:W109 11.59 7 Yes No 0 5 0 1
R:R:F131 R:R:N132 4.83 7 No No 5 4 1 2
R:R:F131 R:R:F135 7.5 7 No Yes 5 7 1 1
L:L:?1 R:R:F131 10.74 7 Yes No 0 5 0 1
R:R:N132 R:R:Y136 4.65 0 No Yes 4 6 2 2
R:R:F135 R:R:Y136 4.13 7 Yes Yes 7 6 1 2
R:R:F135 R:R:W268 11.02 7 Yes Yes 7 9 1 1
R:R:F135 R:R:H272 3.39 7 Yes Yes 7 8 1 2
L:L:?1 R:R:F135 10.74 7 Yes Yes 0 7 0 1
R:R:A139 R:R:W268 3.89 0 No Yes 8 9 2 1
R:R:F264 R:R:W268 15.03 0 No Yes 9 9 2 1
R:R:H272 R:R:W268 5.29 7 Yes Yes 8 9 2 1
R:R:H310 R:R:W268 9.52 0 No Yes 9 9 2 1
L:L:?1 R:R:W268 5.41 7 Yes Yes 0 9 0 1
R:R:H272 R:R:Y271 3.27 7 Yes Yes 8 6 2 1
R:R:V275 R:R:Y271 8.83 32 Yes Yes 5 6 2 1
R:R:T303 R:R:Y271 4.99 0 No Yes 7 6 2 1
L:L:?1 R:R:Y271 12.72 7 Yes Yes 0 6 0 1
R:R:S304 R:R:Y308 3.82 7 No Yes 5 6 1 1
L:L:?1 R:R:S304 23.43 7 Yes No 0 5 0 1
L:L:?1 R:R:G307 6.96 7 Yes No 0 8 0 1
L:L:?1 R:R:Y308 22.27 7 Yes Yes 0 6 0 1
R:R:K300 R:R:Y271 2.39 0 No Yes 5 6 2 1
L:L:?1 R:R:A113 2.14 7 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.08
Average Nodes In Shell23.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell28.00
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 Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.08
Average Nodes In Shell23.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell28.00

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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 🔍)