CodeERC
Name8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
Synonyms
Identifier8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
FormulaC23 H28 N2 O5 S
Molecular Weight444.544
SMILESCOc1cc(ccc1OCCCS)CCNC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
PubChem49835963
Formal Charge0
Total Atoms59
Total Chiral Atoms1
Total Bonds61
Total Aromatic Bonds12
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
3PDS A Amine Adrenergic Beta2 Homo sapiens Hydroxybenzylisoproterenol - - 3.5 2011-01-12 10.1038/nature09665

A 2D representation of the interactions of ERC in 3PDS
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:V86 R:R:W109 6.13 1 Yes Yes 7 5 2 1
R:R:D113 R:R:V86 5.84 1 No Yes 7 7 1 2
R:R:V86 R:R:Y316 3.79 1 Yes Yes 7 6 2 2
R:R:G90 R:R:W109 4.22 0 No Yes 7 5 2 1
R:R:C93 R:R:W99 5.22 0 No Yes 4 7 1 2
L:L:?1 R:R:C93 7.79 1 Yes No 0 4 0 1
R:R:I94 R:R:W313 5.87 0 No No 5 5 2 1
R:R:W105 R:R:W99 5.62 1 Yes Yes 5 7 2 2
R:R:W109 R:R:W99 16.87 1 Yes Yes 5 7 1 2
R:R:W105 R:R:W109 5.62 1 Yes Yes 5 5 2 1
R:R:T110 R:R:W109 4.85 0 No Yes 4 5 2 1
L:L:?1 R:R:W109 12.58 1 Yes Yes 0 5 0 1
R:R:F193 R:R:T110 5.19 1 Yes No 4 4 1 2
R:R:D113 R:R:Y316 11.49 1 No Yes 7 6 1 2
L:L:?1 R:R:D113 9.99 1 Yes No 0 7 0 1
L:L:?1 R:R:V114 10.05 1 Yes No 0 5 0 1
R:R:S207 R:R:T118 6.4 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 5.96 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 12.7 1 Yes Yes 0 4 0 1
R:R:T195 R:R:Y199 3.75 1 No Yes 3 6 2 2
R:R:S203 R:R:Y199 13.99 0 No Yes 5 6 1 2
L:L:?1 R:R:S203 10.13 1 Yes No 0 5 0 1
R:R:F290 R:R:S204 5.28 1 Yes No 7 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 1 Yes Yes 8 7 2 1
R:R:F289 R:R:W286 7.02 1 Yes Yes 6 8 1 2
R:R:F290 R:R:W286 6.01 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 9.28 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 15.71 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 8.97 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 7.47 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 8.42 1 Yes No 0 5 0 1
R:R:I309 R:R:K305 4.36 0 No No 3 2 1 2
L:L:?1 R:R:I309 6.13 1 Yes No 0 3 0 1
R:R:N312 R:R:Y316 4.65 1 No Yes 5 6 1 2
L:L:?1 R:R:N312 10.11 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 13.5 0 No Yes 5 6 1 2
L:L:?1 R:R:W313 4.19 1 Yes No 0 5 0 1
R:R:F289 R:R:L311 2.44 1 Yes No 6 5 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.63
Average Nodes In Shell31.00
Average Hubs In Shell13.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00
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 Hub4.00
Average Interaction Strength8.63
Average Nodes In Shell31.00
Average Hubs In Shell13.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)