CodeXTK
Name4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
Synonyms
Identifier4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile
FormulaC17 H23 N3 O2
Molecular Weight301.383
SMILESCc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O
PubChem91885640
Formal Charge0
Total Atoms45
Total Chiral Atoms1
Total Bonds46
Total Aromatic Bonds10
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
5A8E A Amine Adrenergic Beta1 Meleagris gallopavo 7-Methylcyanopindolol Na - 2.4 2015-09-30 10.1124/mol.115.101030

A 2D representation of the interactions of XTK in 5A8E
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:D121 R:R:V94 7.3 1 No Yes 7 7 1 2
R:R:V94 R:R:Y333 6.31 1 Yes Yes 7 7 2 1
R:R:V95 R:R:W330 3.68 1 No Yes 7 6 2 2
R:R:V95 R:R:Y333 3.79 1 No Yes 7 7 2 1
R:R:F201 R:R:T118 7.78 1 Yes No 4 6 1 2
R:R:D121 R:R:Y333 10.34 1 No Yes 7 7 1 1
L:L:?3 R:R:D121 18.07 1 Yes No 0 7 0 1
R:R:S173 R:R:V122 4.85 0 Yes No 7 6 2 1
L:L:?3 R:R:V122 12.89 1 Yes No 0 6 0 1
R:R:V125 R:R:W303 4.9 1 No Yes 6 8 1 1
L:L:?3 R:R:V125 5.95 1 Yes No 0 6 0 1
R:R:F201 R:R:W182 9.02 1 Yes Yes 4 5 1 2
R:R:W182 R:R:Y207 6.75 1 Yes Yes 5 7 2 1
R:R:F201 R:R:T203 7.78 1 Yes No 4 4 1 1
R:R:F201 R:R:Y207 6.19 1 Yes Yes 4 7 1 1
L:L:?3 R:R:F201 9.73 1 Yes Yes 0 4 0 1
R:R:T203 R:R:Y207 6.24 1 No Yes 4 7 1 1
L:L:?3 R:R:T203 3.93 1 Yes No 0 4 0 1
R:R:N204 R:R:Y207 3.49 0 No Yes 5 7 2 1
R:R:S211 R:R:Y207 15.26 1 No Yes 6 7 1 1
L:L:?3 R:R:Y207 6.24 1 Yes Yes 0 7 0 1
L:L:?3 R:R:S211 8 1 Yes No 0 6 0 1
R:R:F307 R:R:S212 3.96 1 Yes No 7 6 1 2
R:R:F216 R:R:F307 33.22 0 Yes Yes 7 7 2 1
R:R:F299 R:R:W303 12.03 1 Yes Yes 9 8 2 1
R:R:F299 R:R:N335 7.25 1 Yes Yes 9 9 2 2
R:R:F306 R:R:W303 5.01 1 Yes Yes 7 8 1 1
R:R:F307 R:R:W303 5.01 1 Yes Yes 7 8 1 1
R:R:G332 R:R:W303 11.26 0 No Yes 6 8 2 1
R:R:N335 R:R:W303 4.52 1 Yes Yes 9 8 2 1
L:L:?3 R:R:W303 4.55 1 Yes Yes 0 8 0 1
R:R:F306 R:R:F307 7.5 1 Yes Yes 7 7 1 1
R:R:F306 R:R:F325 7.5 1 Yes No 7 4 1 2
R:R:F306 R:R:N329 10.87 1 Yes No 7 6 1 1
L:L:?3 R:R:F306 8.92 1 Yes Yes 0 7 0 1
L:L:?3 R:R:F307 10.54 1 Yes Yes 0 7 0 1
L:L:?3 R:R:N310 8.23 1 Yes No 0 6 0 1
R:R:N329 R:R:Y333 15.12 1 No Yes 6 7 1 1
L:L:?3 R:R:N329 13.71 1 Yes No 0 6 0 1
R:R:W330 R:R:Y333 12.54 1 Yes Yes 6 7 2 1
L:L:?3 R:R:Y333 5.46 1 Yes Yes 0 7 0 1
R:R:P176 R:R:Y207 2.78 1 No Yes 7 7 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.94
Average Nodes In Shell28.00
Average Hubs In Shell14.00
Average Links In Shell42.00
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 Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.94
Average Nodes In Shell28.00
Average Hubs In Shell14.00
Average Links In Shell42.00
Average Links Mediated by Hubs In Shell42.00

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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 🔍)