CodeEZX
Name1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
Synonyms
Identifier
FormulaC23 H24 F N3 O
Molecular Weight377.455
SMILESc1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F
PubChem170838539
Formal Charge0
Total Atoms52
Total Chiral Atoms1
Total Bonds56
Total Aromatic Bonds16
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8JT6 A Amine 5-Hydroxytryptamine 5-HT1A Homo sapiens (R)-IHCH-7179 - Gi1/Beta1/Gamma2 3 2024-02-28 To be published

A 2D representation of the interactions of EZX in 8JT6
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:F112 R:R:V89 2.62 5 Yes Yes 6 8 1 2
R:R:D116 R:R:V89 5.84 5 Yes Yes 8 8 1 2
R:R:V89 R:R:Y390 3.79 5 Yes Yes 8 8 2 1
R:R:L90 R:R:Y390 8.21 0 Yes Yes 8 8 2 1
R:R:F112 R:R:M92 6.22 5 Yes No 6 6 1 2
R:R:A93 R:R:F112 2.77 0 No Yes 7 6 2 1
R:R:A93 R:R:Y390 4 0 No Yes 7 8 2 1
R:R:W102 R:R:Y96 4.82 5 Yes No 9 6 2 1
R:R:A186 R:R:Y96 2.67 0 No No 4 6 2 1
L:L:?1 R:R:Y96 18.87 5 Yes No 0 6 0 1
R:R:A383 R:R:Q97 4.55 0 No No 6 7 2 1
R:R:Q97 R:R:W387 4.38 0 No No 7 8 1 2
L:L:?1 R:R:Q97 5.84 5 Yes No 0 7 0 1
R:R:F112 R:R:W102 4.01 5 Yes Yes 6 9 1 2
R:R:C187 R:R:W102 9.14 5 No Yes 9 9 2 2
R:R:F112 R:R:I113 3.77 5 Yes Yes 6 7 1 1
L:L:?1 R:R:F112 7.13 5 Yes Yes 0 6 0 1
R:R:I113 R:R:M172 2.92 5 Yes No 7 6 1 2
R:R:C187 R:R:I113 3.27 5 No Yes 9 7 2 1
R:R:I113 R:R:I189 4.42 5 Yes Yes 7 6 1 1
L:L:?1 R:R:I113 3.13 5 Yes Yes 0 7 0 1
R:R:C120 R:R:D116 3.11 5 No Yes 7 8 1 1
R:R:D116 R:R:Y390 10.34 5 Yes Yes 8 8 1 1
L:L:?1 R:R:D116 12.91 5 Yes Yes 0 8 0 1
L:L:?1 R:R:C120 5.81 5 Yes No 0 7 0 1
R:R:I189 R:R:K191 2.91 5 Yes No 6 5 1 2
R:R:I189 R:R:Y195 3.63 5 Yes Yes 6 8 1 2
L:L:?1 R:R:I189 3.13 5 Yes Yes 0 6 0 1
R:R:S199 R:R:Y195 3.82 0 No Yes 8 8 1 2
L:L:?1 R:R:S199 5.49 5 Yes No 0 8 0 1
R:R:A203 R:R:F362 2.77 5 No Yes 8 7 1 1
L:L:?1 R:R:A203 3.46 5 Yes No 0 8 0 1
R:R:F204 R:R:F362 20.36 5 Yes Yes 8 7 2 1
R:R:F362 R:R:W358 5.01 5 Yes Yes 7 8 1 2
R:R:F361 R:R:F362 11.79 5 Yes Yes 8 7 1 1
R:R:F361 R:R:N386 3.62 5 Yes No 8 7 1 1
L:L:?1 R:R:F361 21.38 5 Yes Yes 0 8 0 1
L:L:?1 R:R:F362 7.13 5 Yes Yes 0 7 0 1
L:L:?1 R:R:N386 3.01 5 Yes No 0 7 0 1
R:R:W387 R:R:Y390 7.72 0 No Yes 8 8 2 1
L:L:?1 R:R:Y390 5.15 5 Yes Yes 0 8 0 1
R:R:F361 R:R:I385 2.51 5 Yes No 8 6 1 2
R:R:S199 R:R:Y198 1.27 0 No No 8 5 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.88
Average Nodes In Shell30.00
Average Hubs In Shell14.00
Average Links In Shell43.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8JT8 A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens (R)-IHCH-7179 - - 2.7 2024-02-28 To be published

A 2D representation of the interactions of EZX in 8JT8
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:D155 R:R:V127 5.84 0 Yes No 8 8 1 2
R:R:D155 R:R:V156 4.38 0 Yes No 8 6 1 2
R:R:D155 R:R:Y370 6.9 0 Yes Yes 8 7 1 2
L:L:?1 R:R:D155 18.14 1 Yes Yes 0 8 0 1
L:L:?1 R:R:S159 11.34 1 Yes No 0 7 0 1
R:R:F332 R:R:K162 9.93 1 Yes Yes 9 9 1 2
R:R:I163 R:R:P246 8.47 1 No No 8 9 1 2
R:R:F332 R:R:I163 6.28 1 Yes No 9 8 1 1
L:L:?1 R:R:I163 4.15 1 Yes No 0 8 0 1
R:R:F332 R:R:L166 4.87 1 Yes No 9 8 1 2
L:L:?1 R:R:L228 12.87 1 Yes No 0 4 0 1
R:R:N343 R:R:V235 5.91 1 Yes No 7 6 1 2
R:R:F340 R:R:S239 5.28 1 Yes No 7 6 1 2
R:R:F243 R:R:F340 27.86 1 No Yes 8 7 1 1
L:L:?1 R:R:F243 6.37 1 Yes No 0 8 0 1
R:R:F332 R:R:W336 8.02 1 Yes Yes 9 8 1 1
R:R:F332 R:R:N372 6.04 1 Yes No 9 9 1 2
L:L:?1 R:R:F332 4.95 1 Yes Yes 0 9 0 1
R:R:F339 R:R:W336 7.02 1 Yes Yes 7 8 1 1
R:R:F340 R:R:W336 6.01 1 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
L:L:?1 R:R:W336 13.9 1 Yes Yes 0 8 0 1
R:R:F339 R:R:F340 4.29 1 Yes Yes 7 7 1 1
R:R:F339 R:R:N343 7.25 1 Yes Yes 7 7 1 1
R:R:F339 R:R:L362 7.31 1 Yes Yes 7 3 1 1
L:L:?1 R:R:F339 15.57 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 7.78 1 Yes Yes 0 7 0 1
R:R:L362 R:R:T342 4.42 1 Yes No 3 5 1 2
R:R:L362 R:R:N343 10.98 1 Yes Yes 3 7 1 1
L:L:?1 R:R:N343 5.58 1 Yes Yes 0 7 0 1
L:L:?1 R:R:L362 6.43 1 Yes Yes 0 3 0 1
R:R:K223 R:R:L228 2.82 0 Yes No 3 4 2 1
R:R:F332 R:R:V333 2.62 1 Yes No 9 6 1 2
R:R:L228 R:R:S226 1.5 0 No No 4 4 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.73
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell34.00
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 Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.81
Average Nodes In Shell28.00
Average Hubs In Shell12.50
Average Links In Shell38.50
Average Links Mediated by Hubs In Shell35.50

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)