CodeML2
NameN-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
SynonymsN-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
IdentifierN-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]ethanamide
FormulaC13 H15 I N2 O2
Molecular Weight358.175
SMILESCC(=O)NCCc1c2cc(ccc2[nH]c1I)OC
PubChem115348
Formal Charge0
Total Atoms33
Total Chiral Atoms0
Total Bonds34
Total Aromatic Bonds10
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
6ME4 A Melatonin Melatonin MT1 Homo sapiens 2-Iodomelatonin - - 3.2 2019-04-24 10.1038/s41586-019-1141-3

A 2D representation of the interactions of ML2 in 6ME4
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:M107 R:R:P80 5.03 0 No No 6 6 1 2
R:R:F105 R:R:V159 6.55 0 Yes No 6 7 2 1
R:R:M107 R:R:Y285 7.18 0 No Yes 6 6 1 2
L:L:?1 R:R:M107 4.18 2 Yes No 0 6 0 1
L:L:?1 R:R:G108 8.84 2 Yes No 0 4 0 1
L:L:?1 R:R:V159 4.4 2 Yes No 0 7 0 1
R:R:N162 R:R:T167 7.31 2 Yes Yes 4 4 1 2
R:R:L168 R:R:N162 4.12 0 No Yes 5 4 2 1
R:R:F179 R:R:N162 6.04 2 Yes Yes 4 4 1 1
R:R:N162 R:R:Y187 4.65 2 Yes Yes 4 6 1 2
L:L:?1 R:R:N162 7.1 2 Yes Yes 0 4 0 1
R:R:F179 R:R:T167 9.08 2 Yes Yes 4 4 1 2
R:R:T167 R:R:Y187 4.99 2 Yes Yes 4 6 2 2
R:R:S176 R:R:T178 4.8 0 No No 4 4 2 1
R:R:S176 R:R:Y285 5.09 0 No Yes 4 6 2 2
R:R:T178 R:R:Y281 11.24 0 No Yes 4 5 1 2
L:L:?1 R:R:T178 4.35 2 Yes No 0 4 0 1
R:R:F179 R:R:T188 5.19 2 Yes No 4 5 1 2
L:L:?1 R:R:F179 19.79 2 Yes Yes 0 4 0 1
R:R:I257 R:R:Q181 4.12 0 No Yes 5 3 2 1
R:R:G258 R:R:Q181 8.22 0 No Yes 4 3 2 1
R:R:Q181 R:R:V261 5.73 0 Yes No 3 3 1 2
L:L:?1 R:R:Q181 7.86 2 Yes Yes 0 3 0 1
R:R:N255 R:R:V192 8.87 0 No No 7 5 1 2
R:R:F196 R:R:N255 25.37 0 No No 8 7 2 1
R:R:L254 R:R:Y281 7.03 0 No Yes 6 5 1 2
L:L:?1 R:R:L254 11.24 2 Yes No 0 6 0 1
L:L:?1 R:R:N255 4.06 2 Yes No 0 7 0 1
R:R:Y281 R:R:Y285 5.96 3 Yes Yes 5 6 2 2
L:L:?1 R:R:V191 3.3 2 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength7.51
Average Nodes In Shell25.00
Average Hubs In Shell9.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell26.00
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
7VGY A Melatonin Melatonin MT1 Homo sapiens 2-Iodomelatonin - Gi1/Beta1/Gamma2 3.1 2022-03-02 10.1038/s41467-022-28111-3

A 2D representation of the interactions of ML2 in 7VGY
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:M107 R:R:P80 6.71 0 No Yes 6 6 1 2
R:R:F105 R:R:V159 5.24 0 No No 6 7 2 1
R:R:F105 R:R:N162 4.83 0 No Yes 6 4 2 2
L:L:?1 R:R:M107 4.18 2 Yes No 0 6 0 1
L:L:?1 R:R:G108 8.84 2 Yes No 0 4 0 1
R:R:L109 R:R:V159 8.94 0 No No 5 7 2 1
R:R:V111 R:R:W251 7.36 0 No Yes 7 8 2 1
R:R:F116 R:R:I112 7.54 0 No No 5 6 2 1
R:R:H195 R:R:I112 7.95 2 Yes No 5 6 1 1
L:L:?1 R:R:I112 4.22 2 Yes No 0 6 0 1
R:R:H195 R:R:I115 11.93 2 Yes Yes 5 7 1 2
R:R:I115 R:R:W251 5.87 2 Yes Yes 7 8 2 1
L:L:?1 R:R:V159 3.3 2 Yes No 0 7 0 1
R:R:P161 R:R:Y187 9.74 0 No Yes 6 6 2 1
R:R:N162 R:R:T167 8.77 2 Yes Yes 4 4 2 2
R:R:N162 R:R:Y187 4.65 2 Yes Yes 4 6 2 1
R:R:F179 R:R:T167 7.78 2 Yes Yes 4 4 1 2
R:R:T167 R:R:Y187 8.74 2 Yes Yes 4 6 2 1
R:R:F277 R:R:I174 3.77 2 Yes Yes 3 1 2 2
R:R:I174 R:R:Y281 7.25 2 Yes Yes 1 5 2 1
R:R:T178 R:R:Y281 4.99 0 No Yes 4 5 2 1
R:R:F179 R:R:Q181 5.86 2 Yes Yes 4 3 1 1
R:R:F179 R:R:Y187 11.35 2 Yes Yes 4 6 1 1
R:R:F179 R:R:T188 3.89 2 Yes No 4 5 1 2
L:L:?1 R:R:F179 17.09 2 Yes Yes 0 4 0 1
R:R:Q181 R:R:T188 4.25 2 Yes No 3 5 1 2
R:R:Q181 R:R:V261 7.16 2 Yes No 3 3 1 2
L:L:?1 R:R:Q181 4.91 2 Yes Yes 0 3 0 1
R:R:S184 R:R:Y187 5.09 0 No Yes 4 6 2 1
L:L:?1 R:R:Y187 3.46 2 Yes Yes 0 6 0 1
L:L:?1 R:R:V191 5.5 2 Yes No 0 5 0 1
R:R:N255 R:R:V192 4.43 2 Yes No 7 5 1 2
R:R:H195 R:R:W251 6.35 2 Yes Yes 5 8 1 1
L:L:?1 R:R:H195 4.75 2 Yes Yes 0 5 0 1
R:R:F196 R:R:N255 14.5 0 No Yes 8 7 2 1
R:R:N255 R:R:W251 4.52 2 Yes Yes 7 8 1 1
R:R:A284 R:R:W251 7.78 0 No Yes 7 8 2 1
R:R:N287 R:R:W251 13.56 0 No Yes 9 8 2 1
L:L:?1 R:R:W251 5.89 2 Yes Yes 0 8 0 1
R:R:L254 R:R:S280 6.01 2 No No 6 7 1 2
R:R:L254 R:R:Y281 22.27 2 No Yes 6 5 1 1
L:L:?1 R:R:L254 4.09 2 Yes No 0 6 0 1
L:L:?1 R:R:N255 5.07 2 Yes Yes 0 7 0 1
R:R:F277 R:R:Y281 5.16 2 Yes Yes 3 5 2 1
R:R:Y281 R:R:Y285 4.96 2 Yes No 5 6 1 2
L:L:?1 R:R:Y281 3.46 2 Yes Yes 0 5 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength5.75
Average Nodes In Shell35.00
Average Hubs In Shell14.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell42.00
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 Links11.50
Average Number Of Links With An Hub5.00
Average Interaction Strength6.63
Average Nodes In Shell30.00
Average Hubs In Shell11.50
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell34.00

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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 🔍)