CodeXB7
NameAstemizole
Synonyms1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole
Identifier1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
FormulaC28 H31 F N4 O
Molecular Weight458.57
SMILESCOc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F
PubChem2247
Formal Charge0
Total Atoms65
Total Chiral Atoms0
Total Bonds69
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
8X5Y A Amine Histamine H1 Homo sapiens Astemizole - - 3 2024-01-17  10.1038/s41467-023-44477-4

A 2D representation of the interactions of XB7 in 8X5Y
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:V80 R:R:W103 6.13 1 No No 9 9 2 1
R:R:D107 R:R:V80 8.76 1 No No 9 9 1 2
R:R:V80 R:R:Y458 8.83 1 No Yes 9 9 2 1
R:R:M81 R:R:W455 4.65 1 Yes Yes 9 9 2 2
R:R:M81 R:R:Y458 8.38 1 Yes Yes 9 9 2 1
R:R:M83 R:R:W103 8.14 0 No No 8 9 2 1
R:R:N84 R:R:W455 9.04 1 No Yes 8 9 1 2
R:R:N84 R:R:Y458 5.81 1 No Yes 8 9 1 1
L:L:?1 R:R:N84 8.38 1 Yes No 0 8 0 1
R:R:W93 R:R:Y87 6.75 4 Yes No 9 7 2 1
R:R:K179 R:R:Y87 4.78 0 No No 4 7 2 1
L:L:?1 R:R:Y87 9.54 1 Yes No 0 7 0 1
R:R:L88 R:R:M451 8.48 0 No No 8 6 2 1
R:R:L88 R:R:W455 4.56 0 No Yes 8 9 2 2
L:L:?1 R:R:W103 6.18 1 Yes No 0 9 0 1
R:R:D107 R:R:Y458 5.75 1 No Yes 9 9 1 1
L:L:?1 R:R:D107 16.57 1 Yes No 0 9 0 1
R:R:I162 R:R:Y108 6.04 0 No Yes 9 9 2 1
R:R:T182 R:R:Y108 4.99 0 No Yes 9 9 2 1
L:L:?1 R:R:Y108 16.7 1 Yes Yes 0 9 0 1
L:L:?1 R:R:S111 9.17 1 Yes No 0 9 0 1
R:R:T112 R:R:W158 7.28 0 No Yes 9 8 2 2
R:R:N198 R:R:T112 8.77 0 No No 9 9 1 2
R:R:I115 R:R:P202 6.77 0 No No 9 9 1 2
L:L:?1 R:R:I115 4.84 1 Yes No 0 9 0 1
R:R:T194 R:R:W158 8.49 0 No Yes 8 8 1 2
R:R:F190 R:R:T194 5.19 5 Yes No 9 8 2 1
R:R:F435 R:R:K191 9.93 1 No No 8 9 1 2
L:L:?1 R:R:T194 7 1 Yes No 0 8 0 1
L:L:?1 R:R:N198 13.97 1 Yes No 0 9 0 1
R:R:F199 R:R:F432 28.94 0 Yes No 9 9 2 1
R:R:F424 R:R:W428 6.01 0 Yes Yes 9 9 2 1
R:R:W428 R:R:Y431 7.72 1 Yes Yes 9 9 1 1
R:R:G457 R:R:W428 11.26 0 No Yes 9 9 2 1
L:L:?1 R:R:W428 16.22 1 Yes Yes 0 9 0 1
R:R:F435 R:R:Y431 7.22 1 No Yes 8 9 1 1
R:R:H450 R:R:Y431 7.62 0 No Yes 7 9 2 1
L:L:?1 R:R:Y431 11.13 1 Yes Yes 0 9 0 1
L:L:?1 R:R:F432 21.48 1 Yes No 0 9 0 1
L:L:?1 R:R:F435 4.96 1 Yes No 0 8 0 1
R:R:H450 R:R:I454 9.28 0 No No 7 8 2 1
L:L:?1 R:R:M451 4.8 1 Yes No 0 6 0 1
R:R:I454 R:R:Y458 4.84 1 No Yes 8 9 1 1
L:L:?1 R:R:I454 9.68 1 Yes No 0 8 0 1
R:R:W455 R:R:Y458 9.65 1 Yes Yes 9 9 2 1
L:L:?1 R:R:Y458 4.77 1 Yes Yes 0 9 0 1
R:R:T453 R:R:Y431 3.75 0 No Yes 9 9 2 1
R:R:L104 R:R:Y108 3.52 0 No Yes 9 9 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.34
Average Nodes In Shell37.00
Average Hubs In Shell12.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell39.00
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 Links16.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.34
Average Nodes In Shell37.00
Average Hubs In Shell12.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell39.00

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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 🔍)