CodeG90
Name2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
SynonymsBUCINDOLOL
Identifier2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
FormulaC22 H25 N3 O2
Molecular Weight363.453
SMILESCC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
PubChem12619631
Formal Charge0
Total Atoms52
Total Chiral Atoms1
Total Bonds54
Total Aromatic Bonds16
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
4AMI A Amine Adrenergic Beta1 Meleagris gallopavo Bucindolol - - 3.2 2012-05-23 10.1016/j.str.2012.03.014

A 2D representation of the interactions of G90 in 4AMI
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 4.38 1 No No 7 7 1 2
R:R:V94 R:R:Y333 5.05 1 No Yes 7 7 2 1
R:R:V95 R:R:W330 3.68 1 Yes Yes 7 6 2 2
R:R:V95 R:R:Y333 3.79 1 Yes Yes 7 7 2 1
R:R:F97 R:R:W107 7.02 1 No Yes 4 7 2 2
R:R:F97 R:R:W117 9.02 1 No Yes 4 6 2 1
R:R:G98 R:R:W117 5.63 0 No Yes 6 6 2 1
R:R:W107 R:R:W117 8.43 1 Yes Yes 7 6 2 1
L:L:?1 R:R:W117 6.66 1 Yes Yes 0 6 0 1
R:R:F201 R:R:T118 11.67 1 Yes No 4 6 1 2
R:R:D121 R:R:Y333 11.49 1 No Yes 7 7 1 1
L:L:?1 R:R:D121 15 1 Yes No 0 7 0 1
R:R:S173 R:R:V122 6.46 0 No No 7 6 2 1
L:L:?1 R:R:V122 11.62 1 Yes No 0 6 0 1
R:R:V125 R:R:W303 13.48 1 No Yes 6 8 1 1
L:L:?1 R:R:V125 4.84 1 Yes No 0 6 0 1
R:R:S173 R:R:T126 6.4 0 No No 7 6 2 2
R:R:S215 R:R:T126 9.59 0 No No 6 6 1 2
R:R:I177 R:R:W182 7.05 1 No Yes 6 5 2 2
R:R:F201 R:R:I177 5.02 1 Yes No 4 6 1 2
R:R:F201 R:R:W182 17.04 1 Yes Yes 4 5 1 2
R:R:T203 R:R:W182 4.85 1 No Yes 4 5 2 2
R:R:W182 R:R:Y207 6.75 1 Yes Yes 5 7 2 2
R:R:C192 R:R:C198 7.28 1 No No 4 5 2 2
R:R:C192 R:R:D200 4.67 1 No No 4 5 2 1
R:R:C198 R:R:D200 6.22 1 No No 5 5 2 1
R:R:F201 R:R:T203 7.78 1 Yes No 4 4 1 2
R:R:F201 R:R:Y207 6.19 1 Yes Yes 4 7 1 2
L:L:?1 R:R:F201 7.12 1 Yes Yes 0 4 0 1
R:R:T203 R:R:Y207 6.24 1 No Yes 4 7 2 2
R:R:S211 R:R:Y207 17.8 0 No Yes 6 7 1 2
L:L:?1 R:R:S211 3.9 1 Yes No 0 6 0 1
R:R:F307 R:R:S212 5.28 1 Yes No 7 6 1 2
R:R:N310 R:R:S212 4.47 0 No No 6 6 1 2
L:L:?1 R:R:S215 3.9 1 Yes No 0 6 0 1
R:R:F216 R:R:F307 32.15 0 No Yes 7 7 2 1
R:R:F299 R:R:W303 11.02 0 Yes Yes 9 8 2 1
R:R:F306 R:R:W303 6.01 1 Yes Yes 7 8 1 1
R:R:F307 R:R:W303 6.01 1 Yes Yes 7 8 1 1
R:R:G332 R:R:W303 11.26 0 No Yes 6 8 2 1
L:L:?1 R:R:W303 5.18 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 6.43 1 Yes No 7 4 1 2
R:R:F306 R:R:N329 10.87 1 Yes No 7 6 1 1
L:L:?1 R:R:F306 12.67 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F307 10.29 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N310 3.57 1 Yes No 0 6 0 1
R:R:N329 R:R:Y333 10.47 1 No Yes 6 7 1 1
L:L:?1 R:R:N329 17.85 1 Yes No 0 6 0 1
R:R:W330 R:R:Y333 10.61 1 Yes Yes 6 7 2 1
L:L:?1 R:R:Y333 3.81 1 Yes Yes 0 7 0 1
L:L:?1 R:R:D200 2.65 1 Yes No 0 5 0 1
R:R:S173 R:R:V172 1.62 0 No No 7 5 2 2
R:R:S215 R:R:V172 1.62 0 No No 6 5 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.79
Average Nodes In Shell36.00
Average Hubs In Shell13.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell44.00
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 Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.79
Average Nodes In Shell36.00
Average Hubs In Shell13.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell44.00

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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 🔍)