CodeCVD
Name(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL
SynonymsCARVEDILOL
Identifier(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
FormulaC24 H26 N2 O4
Molecular Weight406.474
SMILESCOc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O
PubChem185395
Formal Charge0
Total Atoms56
Total Chiral Atoms1
Total Bonds59
Total Aromatic Bonds21
Networks2
 missing image

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
4AMJ A Amine Adrenergic Beta1 Meleagris gallopavo (S)-Carvedilol - - 2.3 2012-05-23 10.1016/j.str.2012.03.014

A 2D representation of the interactions of CVD in 4AMJ
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:M48 R:R:V102 4.56 1 No No 6 5 2 2
R:R:M48 R:R:W330 9.31 1 No Yes 6 6 2 1
R:R:V94 R:R:W117 3.68 1 Yes Yes 7 6 2 1
R:R:D121 R:R:V94 5.84 1 No Yes 7 7 1 2
R:R:V94 R:R:Y333 5.05 1 Yes Yes 7 7 2 1
R:R:V95 R:R:W330 3.68 1 No Yes 7 6 2 1
R:R:V95 R:R:Y333 3.79 1 No 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 10.02 1 No Yes 4 6 2 1
R:R:G98 R:R:W117 4.22 0 No Yes 6 6 2 1
L:L:?2 R:R:L101 5.09 1 Yes No 0 5 0 1
R:R:V102 R:R:W330 4.9 1 No Yes 5 6 2 1
R:R:W107 R:R:W117 8.43 1 Yes Yes 7 6 2 1
R:R:C199 R:R:W107 11.75 1 No Yes 9 7 2 2
R:R:C199 R:R:W117 3.92 1 No Yes 9 6 2 1
L:L:?2 R:R:W117 7.68 1 Yes Yes 0 6 0 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:?2 R:R:D121 14.97 1 Yes No 0 7 0 1
L:L:?2 R:R:V122 12.78 1 Yes No 0 6 0 1
R:R:V125 R:R:W303 6.13 1 No Yes 6 8 1 1
L:L:?2 R:R:V125 6.39 1 Yes No 0 6 0 1
R:R:S215 R:R:T126 9.59 0 No No 6 6 1 2
R:R:I177 R:R:W182 5.87 1 No Yes 6 5 2 2
R:R:F201 R:R:I177 3.77 1 Yes No 4 6 1 2
R:R:F201 R:R:W182 13.03 1 Yes Yes 4 5 1 2
R:R:T203 R:R:W182 3.64 1 Yes Yes 4 5 2 2
R:R:W182 R:R:Y207 6.75 1 Yes Yes 5 7 2 1
R:R:C198 R:R:D200 6.22 0 No No 5 5 2 1
R:R:F201 R:R:T203 7.78 1 Yes Yes 4 4 1 2
R:R:F201 R:R:Y207 5.16 1 Yes Yes 4 7 1 1
L:L:?2 R:R:F201 8.95 1 Yes Yes 0 4 0 1
R:R:T203 R:R:Y207 4.99 1 Yes Yes 4 7 2 1
R:R:S211 R:R:Y207 13.99 1 No Yes 6 7 1 1
L:L:?2 R:R:Y207 4.31 1 Yes Yes 0 7 0 1
L:L:?2 R:R:S211 7.36 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 5.96 0 No No 6 6 1 2
L:L:?2 R:R:S215 3.68 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 12.03 0 Yes Yes 9 8 2 1
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 12.67 0 No Yes 6 8 2 1
L:L:?2 R:R:W303 4.19 1 Yes Yes 0 8 0 1
R:R:F306 R:R:F307 10.72 1 Yes Yes 7 7 1 1
R:R:F306 R:R:F325 10.72 1 Yes No 7 4 1 2
R:R:F306 R:R:N329 10.87 1 Yes No 7 6 1 1
L:L:?2 R:R:F306 8.21 1 Yes Yes 0 7 0 1
L:L:?2 R:R:F307 11.19 1 Yes Yes 0 7 0 1
R:R:F325 R:R:N310 7.25 0 No No 4 6 2 1
L:L:?2 R:R:N310 10.09 1 Yes No 0 6 0 1
R:R:N329 R:R:Y333 6.98 1 No Yes 6 7 1 1
L:L:?2 R:R:N329 15.98 1 Yes No 0 6 0 1
R:R:W330 R:R:Y333 14.47 1 Yes Yes 6 7 1 1
L:L:?2 R:R:W330 4.19 1 Yes Yes 0 6 0 1
L:L:?2 R:R:Y333 10.05 1 Yes Yes 0 7 0 1
R:R:N204 R:R:Y207 3.49 0 No Yes 5 7 2 1
L:L:?2 R:R:D200 3.33 1 Yes No 0 5 0 1
R:R:V326 R:R:W330 2.45 0 No Yes 4 6 2 1
R:R:S215 R:R:V172 1.62 0 No No 6 5 1 2
R:R:P176 R:R:Y207 1.39 0 No Yes 7 7 2 1
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.14
Average Nodes In Shell41.00
Average Hubs In Shell14.00
Average Links In Shell62.00
Average Links Mediated by Hubs In Shell56.00
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
6PS3 A Amine Adrenergic Beta2 Homo sapiens (S)-Carvedilol - - 2.5 2019-11-13 10.1107/S2052252519013137

A 2D representation of the interactions of CVD in 6PS3
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 5.84 1 No No 7 7 1 2
R:R:V86 R:R:Y316 3.79 1 No Yes 7 6 2 1
R:R:F89 R:R:W105 19.04 1 No Yes 5 5 2 2
R:R:F89 R:R:W109 8.02 1 No Yes 5 5 2 1
R:R:W105 R:R:W99 4.69 1 Yes Yes 5 7 2 2
R:R:W109 R:R:W99 10.31 1 Yes Yes 5 7 1 2
R:R:W105 R:R:W109 5.62 1 Yes Yes 5 5 2 1
L:L:?1 R:R:W109 5.58 1 Yes Yes 0 5 0 1
R:R:F193 R:R:T110 9.08 1 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 14.97 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 10.04 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 6.13 0 No Yes 6 8 1 2
L:L:?1 R:R:V117 5.48 1 Yes No 0 6 0 1
R:R:S207 R:R:T118 9.59 0 No No 5 6 1 2
R:R:F193 R:R:Y174 5.16 1 Yes Yes 4 5 1 2
R:R:Y174 R:R:Y199 6.95 1 Yes Yes 5 6 2 2
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 2
L:L:?1 R:R:F193 5.22 1 Yes Yes 0 4 0 1
R:R:T195 R:R:Y199 6.24 1 No Yes 3 6 2 2
R:R:S203 R:R:Y199 12.72 0 No Yes 5 6 1 2
L:L:?1 R:R:S203 4.6 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 5.96 0 No No 5 5 1 2
L:L:?1 R:R:S207 3.68 1 Yes No 0 5 0 1
R:R:F208 R:R:F290 30.01 0 Yes Yes 8 7 2 1
R:R:F289 R:R:W286 6.01 1 Yes Yes 6 8 1 2
R:R:F290 R:R:W286 5.01 1 Yes Yes 7 8 1 2
R:R:F289 R:R:F290 5.36 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 13.41 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 10.87 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 7.46 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 9.7 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 4.65 0 No No 5 5 1 2
L:L:?1 R:R:N293 10.09 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 14.3 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 11.58 1 No Yes 5 6 2 1
L:L:?1 R:R:Y316 8.62 1 Yes Yes 0 6 0 1
R:R:G90 R:R:W109 2.81 0 No Yes 7 5 2 1
R:R:V87 R:R:Y316 2.52 0 No Yes 7 6 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.31
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell38.00
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 Links14.50
Average Number Of Links With An Hub6.50
Average Interaction Strength8.23
Average Nodes In Shell35.50
Average Hubs In Shell13.00
Average Links In Shell52.50
Average Links Mediated by Hubs In Shell47.00

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 🔍)