CodeTIM
NameTimolol
Synonyms(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Identifier(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
FormulaC13 H24 N4 O3 S
Molecular Weight316.42
SMILESCC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O
PubChem33624
Formal Charge0
Total Atoms45
Total Chiral Atoms1
Total Bonds46
Total Aromatic Bonds5
Networks3
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This ligand is also present in the following 3 networks:

Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3D4S A Amine Adrenergic Beta2 Homo sapiens Timolol Maleate - - 2.8 2008-06-17 10.1016/j.str.2008.05.001

A 2D representation of the interactions of TIM in 3D4S
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:M82 R:R:V86 7.61 1 Yes No 7 7 2 2
R:R:D113 R:R:M82 4.16 1 Yes Yes 7 7 1 2
R:R:D113 R:R:V86 7.3 1 Yes No 7 7 1 2
R:R:V86 R:R:Y316 5.05 1 No Yes 7 6 2 1
R:R:F193 R:R:T110 6.49 1 Yes No 4 4 1 2
R:R:D113 R:R:Y316 11.49 1 Yes Yes 7 6 1 1
L:L:?1 R:R:D113 19.21 1 Yes Yes 0 7 0 1
R:R:S165 R:R:V114 6.46 0 No No 7 5 2 1
L:L:?1 R:R:V114 13.05 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 8.58 1 No Yes 6 8 1 1
L:L:?1 R:R:V117 10.04 1 Yes No 0 6 0 1
R:R:S161 R:R:T118 6.4 0 No Yes 8 6 2 1
R:R:S165 R:R:T118 4.8 0 No Yes 7 6 2 1
R:R:S207 R:R:T118 7.99 1 No Yes 5 6 1 1
L:L:?1 R:R:T118 3.97 1 Yes Yes 0 6 0 1
R:R:P168 R:R:Y199 4.17 0 No Yes 5 6 2 1
R:R:F193 R:R:Y174 6.19 1 Yes Yes 4 5 1 2
R:R:Y174 R:R:Y199 6.95 1 Yes Yes 5 6 2 1
R:R:F193 R:R:T195 7.78 1 Yes No 4 3 1 2
R:R:F193 R:R:Y199 4.13 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F193 7.39 1 Yes Yes 0 4 0 1
R:R:T195 R:R:Y199 4.99 1 No Yes 3 6 2 1
R:R:S203 R:R:Y199 12.72 1 No Yes 5 6 1 1
L:L:?1 R:R:Y199 5.53 1 Yes Yes 0 6 0 1
R:R:S203 R:R:S207 4.89 1 No No 5 5 1 1
L:L:?1 R:R:S203 6.07 1 Yes No 0 5 0 1
R:R:F290 R:R:S204 3.96 1 Yes No 7 5 1 2
R:R:N293 R:R:S204 4.47 0 No No 5 5 1 2
L:L:?1 R:R:S207 4.05 1 Yes No 0 5 0 1
R:R:F208 R:R:F290 33.22 0 No Yes 8 7 2 1
R:R:F282 R:R:W286 12.03 0 Yes Yes 9 8 2 1
R:R:F289 R:R:W286 7.02 1 Yes Yes 6 8 1 1
R:R:F290 R:R:W286 5.01 1 Yes Yes 7 8 1 1
R:R:G315 R:R:W286 12.67 0 No Yes 7 8 2 1
L:L:?1 R:R:W286 4.61 1 Yes Yes 0 8 0 1
R:R:F289 R:R:F290 6.43 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 10.32 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 14.5 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 9.03 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 13.14 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 5.81 0 No No 5 5 1 2
L:L:?1 R:R:N293 8.33 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 13.96 1 No Yes 5 6 1 1
L:L:?1 R:R:N312 13.88 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 13.5 0 No Yes 5 6 2 1
L:L:?1 R:R:Y316 6.32 1 Yes Yes 0 6 0 1
R:R:V87 R:R:Y316 3.79 0 No Yes 7 6 2 1
R:R:N196 R:R:Y199 3.49 0 No Yes 4 6 2 1
R:R:F289 R:R:L311 2.44 1 Yes Yes 6 5 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.90
Average Nodes In Shell32.00
Average Hubs In Shell13.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell45.00

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
6PS1 A Amine Adrenergic Beta2 Homo sapiens Timolol - - 3.2 2019-11-13 10.1107/S2052252519013137

A 2D representation of the interactions of TIM in 6PS1
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:D113 R:R:V86 7.3 1 No No 7 7 1 2
R:R:V86 R:R:Y316 3.79 1 No Yes 7 6 2 1
R:R:V87 R:R:Y316 3.79 0 No Yes 7 6 2 1
R:R:F193 R:R:T110 3.89 0 Yes No 4 4 1 2
R:R:D113 R:R:Y316 10.34 1 No Yes 7 6 1 1
L:L:?1 R:R:D113 19.21 1 Yes No 0 7 0 1
R:R:S165 R:R:V114 6.46 0 Yes No 7 5 2 1
L:L:?1 R:R:V114 13.05 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 12.26 0 No Yes 6 8 1 2
L:L:?1 R:R:V117 8.03 1 Yes No 0 6 0 1
R:R:S165 R:R:T118 4.8 0 Yes No 7 6 2 2
R:R:S207 R:R:T118 9.59 0 No No 5 6 1 2
R:R:F193 R:R:Y174 4.13 0 Yes Yes 4 5 1 2
R:R:F193 R:R:T195 7.78 0 Yes No 4 3 1 2
L:L:?1 R:R:F193 9.03 1 Yes Yes 0 4 0 1
L:L:?1 R:R:S207 4.05 1 Yes No 0 5 0 1
R:R:F208 R:R:Y209 13.41 1 Yes No 8 5 2 2
R:R:F208 R:R:F290 32.15 1 Yes Yes 8 7 2 1
R:R:F290 R:R:Y209 4.13 1 Yes No 7 5 1 2
R:R:F290 R:R:W286 5.01 1 Yes Yes 7 8 1 2
R:R:F289 R:R:F290 7.5 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 12.38 1 Yes No 6 5 1 1
R:R:F289 R:R:N312 13.29 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 7.39 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 11.49 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 6.98 1 No No 5 5 1 1
L:L:?1 R:R:N293 9.26 1 Yes No 0 5 0 1
L:L:?1 R:R:Y308 3.95 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 11.63 1 No Yes 5 6 1 1
L:L:?1 R:R:N312 15.74 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 17.36 1 No Yes 5 6 2 1
L:L:?1 R:R:Y316 4.74 1 Yes Yes 0 6 0 1
R:R:F290 R:R:S204 2.64 1 Yes No 7 5 1 2
R:R:F289 R:R:L311 2.44 1 Yes Yes 6 5 1 2
R:R:S165 R:R:T164 1.6 0 Yes No 7 5 2 2
R:R:S207 R:R:T164 1.6 0 No No 5 5 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.63
Average Nodes In Shell26.00
Average Hubs In Shell10.00
Average Links In Shell36.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6PS6 A Amine Adrenergic Beta2 Homo sapiens Timolol - - 2.7 2019-11-13 10.1107/S2052252519013137

A 2D representation of the interactions of TIM in 6PS6
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:D113 R:R:V86 8.76 1 No No 7 7 1 2
R:R:V86 R:R:Y316 5.05 1 No Yes 7 6 2 1
R:R:V87 R:R:W313 3.68 1 Yes Yes 7 5 2 2
R:R:V87 R:R:Y316 3.79 1 Yes Yes 7 6 2 1
R:R:F193 R:R:T110 3.89 1 Yes No 4 4 1 2
R:R:D113 R:R:Y316 9.2 1 No Yes 7 6 1 1
L:L:?1 R:R:D113 18.3 1 Yes No 0 7 0 1
R:R:S165 R:R:V114 6.46 0 No No 7 5 2 1
L:L:?1 R:R:V114 13.05 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 11.03 1 No Yes 6 8 1 1
L:L:?1 R:R:V117 9.04 1 Yes No 0 6 0 1
R:R:P168 R:R:Y199 4.17 0 No Yes 5 6 2 1
R:R:F193 R:R:Y174 4.13 1 Yes Yes 4 5 1 2
R:R:Y174 R:R:Y199 6.95 1 Yes Yes 5 6 2 1
R:R:F193 R:R:T195 7.78 1 Yes No 4 3 1 2
R:R:F193 R:R:Y199 4.13 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F193 9.85 1 Yes Yes 0 4 0 1
R:R:T195 R:R:Y199 3.75 1 No Yes 3 6 2 1
R:R:S203 R:R:Y199 15.26 0 No Yes 5 6 2 1
L:L:?1 R:R:Y199 3.95 1 Yes Yes 0 6 0 1
R:R:N293 R:R:S204 4.47 1 No No 5 5 1 1
L:L:?1 R:R:S204 4.05 1 Yes No 0 5 0 1
R:R:F208 R:R:F290 36.44 0 No Yes 8 7 2 1
R:R:F282 R:R:W286 13.03 0 Yes Yes 9 8 2 1
R:R:F289 R:R:W286 4.01 1 Yes Yes 6 8 1 1
R:R:F290 R:R:W286 7.02 1 Yes Yes 7 8 1 1
R:R:G315 R:R:W286 12.67 0 No Yes 7 8 2 1
L:L:?1 R:R:W286 5.37 1 Yes Yes 0 8 0 1
R:R:F289 R:R:F290 7.5 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 12.38 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 13.29 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 9.03 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 13.96 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 5.81 1 No No 5 5 1 2
L:L:?1 R:R:N293 11.11 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 12.79 1 No Yes 5 6 1 1
L:L:?1 R:R:N312 15.74 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 15.43 1 Yes Yes 5 6 2 1
L:L:?1 R:R:Y316 4.74 1 Yes Yes 0 6 0 1
R:R:N196 R:R:Y199 3.49 0 No Yes 4 6 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.85
Average Nodes In Shell27.00
Average Hubs In Shell11.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell36.00

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 Links12.33
Average Number Of Links With An Hub6.00
Average Interaction Strength9.46
Average Nodes In Shell28.33
Average Hubs In Shell11.33
Average Links In Shell41.67
Average Links Mediated by Hubs In Shell37.67

missing image


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 🔍)