Code9ER
NameN1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
Synonyms
Identifier~{N},~{N}-dimethyl-~{N}'-(pyridin-3-ylmethyl)-~{N}'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
FormulaC28 H40 N4 S
Molecular Weight464.709
SMILESCC(C)c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc3cccnc3)C(C)C
PubChem119368
Formal Charge0
Total Atoms73
Total Chiral Atoms0
Total Bonds75
Total Aromatic Bonds17
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
5ZKP A Lipid Platelet-activating factor PAF Homo sapiens Foropafant (SR27417) - - 2.81 2018-06-20 10.1038/s41594-018-0068-y

A 2D representation of the interactions of 9ER in 5ZKP
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:R14 R:R:Y77 11.32 2 Yes Yes 4 6 2 1
R:R:F18 R:R:Y22 9.28 0 Yes Yes 5 8 2 1
R:R:F18 R:R:Y77 25.79 0 Yes Yes 5 6 2 1
R:R:F18 R:R:L279 7.31 0 Yes No 5 6 2 1
R:R:L70 R:R:Y22 4.69 0 No Yes 8 8 2 1
R:R:W73 R:R:Y22 4.82 1 Yes Yes 7 8 1 1
R:R:S283 R:R:Y22 7.63 0 No Yes 7 8 2 1
L:L:?1 R:R:Y22 6.32 1 Yes Yes 0 8 0 1
R:R:F66 R:R:F97 7.5 0 No No 7 7 2 1
R:R:W73 R:R:Y76 4.82 1 Yes Yes 7 6 1 2
R:R:C173 R:R:W73 5.22 1 No Yes 9 7 2 1
L:L:?1 R:R:W73 25.34 1 Yes Yes 0 7 0 1
R:R:Y76 R:R:Y77 6.95 0 Yes Yes 6 6 2 1
L:L:?1 R:R:Y77 7.11 1 Yes Yes 0 6 0 1
R:R:F174 R:R:G94 4.52 0 Yes No 4 5 1 2
L:L:?1 R:R:F97 13.96 1 Yes No 0 7 0 1
R:R:F98 R:R:Y102 12.38 1 No Yes 5 8 1 1
R:R:F152 R:R:F98 9.65 0 Yes No 5 5 2 1
L:L:?1 R:R:F98 10.67 1 Yes No 0 5 0 1
R:R:I191 R:R:Y102 4.84 1 No Yes 6 8 1 1
R:R:H249 R:R:Y102 8.71 0 No Yes 8 8 2 1
L:L:?1 R:R:Y102 7.9 1 Yes Yes 0 8 0 1
R:R:F152 R:R:F174 4.29 0 Yes Yes 5 4 2 1
R:R:F174 R:R:S157 10.57 0 Yes Yes 4 5 1 2
L:L:?1 R:R:F174 5.75 1 Yes Yes 0 4 0 1
R:R:V184 R:R:Y177 12.62 1 No Yes 3 6 2 2
R:R:H188 R:R:Y177 9.8 1 Yes Yes 4 6 1 2
R:R:W255 R:R:Y177 8.68 1 Yes Yes 5 6 2 2
R:R:T256 R:R:Y177 6.24 1 No Yes 5 6 2 2
R:R:H188 R:R:V184 6.92 1 Yes No 4 3 1 2
R:R:H188 R:R:Q252 4.95 1 Yes No 4 7 1 2
R:R:H188 R:R:T256 13.69 1 Yes No 4 5 1 2
L:L:?1 R:R:H188 4.33 1 Yes Yes 0 4 0 1
L:L:?1 R:R:I191 5.77 1 Yes No 0 6 0 1
R:R:H248 R:R:H275 11.94 0 Yes No 7 5 2 1
R:R:H248 R:R:L279 6.43 0 Yes No 7 6 2 1
R:R:Q252 R:R:T256 4.25 1 No No 7 5 2 2
R:R:H275 R:R:W255 19.04 0 No Yes 5 5 1 2
L:L:?1 R:R:H275 5.2 1 Yes No 0 5 0 1
L:L:?1 R:R:L279 8.4 1 Yes No 0 6 0 1
R:R:A93 R:R:W73 3.89 0 No Yes 5 7 2 1
R:R:F190 R:R:I191 3.77 0 No No 5 6 2 1
R:R:T69 R:R:W73 3.64 0 No Yes 6 7 2 1
R:R:P19 R:R:Y77 2.78 0 No Yes 5 6 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.16
Average Nodes In Shell33.00
Average Hubs In Shell15.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell41.00
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 Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.16
Average Nodes In Shell33.00
Average Hubs In Shell15.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)