CodeE33
Name(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
Synonyms
Identifier(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
FormulaC19 H28 N2 O3 S
Molecular Weight364.502
SMILESCCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3c4ccc(cc4CCN3C2)OC
PubChem57213234
Formal Charge0
Total Atoms53
Total Chiral Atoms3
Total Bonds56
Total Aromatic Bonds6
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
6KUW A Amine Adrenergic Alpha2C Homo sapiens PubChem 57213234 - - 2.8 2019-12-04 10.1038/nature06325

A 2D representation of the interactions of E33 in 6KUW
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:V104 R:R:Y127 6.31 0 No Yes 9 5 2 1
R:R:D131 R:R:V104 5.84 1 No No 9 9 1 2
R:R:M105 R:R:W424 5.82 1 Yes Yes 8 8 2 2
R:R:M105 R:R:Y427 8.38 1 Yes Yes 8 8 2 1
R:R:F107 R:R:W117 4.01 1 Yes Yes 7 9 2 2
R:R:F107 R:R:Y127 6.19 1 Yes Yes 7 5 2 1
R:R:S108 R:R:Y127 5.09 0 No Yes 8 5 2 1
R:R:S108 R:R:Y427 7.63 0 No Yes 8 8 2 1
R:R:W117 R:R:Y127 11.58 1 Yes Yes 9 5 2 1
R:R:L128 R:R:Y127 4.69 0 Yes Yes 7 5 2 1
L:L:?1 R:R:Y127 4.05 1 Yes Yes 0 5 0 1
R:R:L128 R:R:L204 4.15 0 Yes Yes 7 7 2 1
R:R:D131 R:R:Y427 5.75 1 No Yes 9 8 1 1
L:L:?1 R:R:D131 29.1 1 Yes No 0 9 0 1
R:R:S183 R:R:V132 4.85 0 No No 8 8 2 1
L:L:?1 R:R:V132 11.34 1 Yes No 0 8 0 1
R:R:C135 R:R:W395 9.14 0 No Yes 8 8 1 2
L:L:?1 R:R:C135 6.59 1 Yes No 0 8 0 1
R:R:S183 R:R:T136 6.4 0 No No 8 8 2 2
R:R:S218 R:R:T136 9.59 0 No No 8 8 1 2
R:R:L204 R:R:Y210 5.86 0 Yes Yes 7 7 1 2
L:L:?1 R:R:L204 6.7 1 Yes Yes 0 7 0 1
R:R:S214 R:R:Y210 12.72 0 No Yes 8 7 1 2
R:R:Y210 R:R:Y402 3.97 0 Yes Yes 7 8 2 1
R:R:I211 R:R:Y402 14.51 0 No Yes 7 8 2 1
L:L:?1 R:R:S214 4.15 1 Yes No 0 8 0 1
R:R:C215 R:R:F399 4.19 0 No Yes 8 8 2 1
R:R:C215 R:R:Y402 5.38 0 No Yes 8 8 2 1
L:L:?1 R:R:S218 4.15 1 Yes No 0 8 0 1
R:R:F219 R:R:F399 22.51 0 Yes Yes 8 8 2 1
R:R:F399 R:R:W395 6.01 1 Yes Yes 8 8 1 2
R:R:F398 R:R:F399 12.86 1 Yes Yes 8 8 1 1
R:R:F398 R:R:Y402 12.38 1 Yes Yes 8 8 1 1
R:R:F398 R:R:F419 8.57 1 Yes No 8 5 1 2
R:R:F398 R:R:F423 7.5 1 Yes Yes 8 6 1 1
L:L:?1 R:R:F398 12.64 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F399 7.58 1 Yes Yes 0 8 0 1
R:R:F419 R:R:Y402 4.13 1 No Yes 5 8 2 1
L:L:?1 R:R:Y402 8.11 1 Yes Yes 0 8 0 1
R:R:F423 R:R:K420 4.96 1 Yes No 6 5 1 2
R:R:F423 R:R:W424 5.01 1 Yes Yes 6 8 1 2
L:L:?1 R:R:F423 16.85 1 Yes Yes 0 6 0 1
R:R:W424 R:R:Y427 13.5 1 Yes Yes 8 8 2 1
L:L:?1 R:R:Y427 5.68 1 Yes Yes 0 8 0 1
R:R:I182 R:R:S218 3.1 0 No No 8 8 2 1
R:R:L204 R:R:V188 2.98 0 Yes No 7 5 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.74
Average Nodes In Shell31.00
Average Hubs In Shell16.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00
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
6KUW_poly A Amine Adrenergic Alpha2C Homo sapiens PubChem 57213234 - - 2.8 2019-12-04 10.1038/nature06325

A 2D representation of the interactions of E33 in 6KUW_poly
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:V104 R:R:Y127 6.31 0 No Yes 9 5 2 1
R:R:D131 R:R:V104 5.84 1 No No 9 9 1 2
R:R:M105 R:R:W424 5.82 1 Yes Yes 8 8 2 2
R:R:M105 R:R:Y427 8.38 1 Yes Yes 8 8 2 1
R:R:F107 R:R:W117 4.01 1 Yes Yes 7 9 2 2
R:R:F107 R:R:Y127 6.19 1 Yes Yes 7 5 2 1
R:R:S108 R:R:Y127 5.09 0 No Yes 8 5 2 1
R:R:S108 R:R:Y427 7.63 0 No Yes 8 8 2 1
R:R:W117 R:R:Y127 11.58 1 Yes Yes 9 5 2 1
R:R:L128 R:R:Y127 4.69 0 Yes Yes 7 5 2 1
L:L:?1 R:R:Y127 4.05 1 Yes Yes 0 5 0 1
R:R:L128 R:R:L204 4.15 0 Yes Yes 7 7 2 1
R:R:D131 R:R:Y427 5.75 1 No Yes 9 8 1 1
L:L:?1 R:R:D131 29.1 1 Yes No 0 9 0 1
R:R:S183 R:R:V132 4.85 0 No No 8 8 2 1
L:L:?1 R:R:V132 11.34 1 Yes No 0 8 0 1
R:R:C135 R:R:W395 9.14 0 No Yes 8 8 1 2
L:L:?1 R:R:C135 6.59 1 Yes No 0 8 0 1
R:R:S183 R:R:T136 6.4 0 No No 8 8 2 2
R:R:S218 R:R:T136 9.59 0 No No 8 8 1 2
R:R:L204 R:R:Y210 5.86 0 Yes Yes 7 7 1 2
L:L:?1 R:R:L204 6.7 1 Yes Yes 0 7 0 1
R:R:S214 R:R:Y210 12.72 0 No Yes 8 7 1 2
R:R:Y210 R:R:Y402 3.97 0 Yes Yes 7 8 2 1
R:R:I211 R:R:Y402 14.51 0 No Yes 7 8 2 1
L:L:?1 R:R:S214 4.15 1 Yes No 0 8 0 1
R:R:C215 R:R:F399 4.19 0 No Yes 8 8 2 1
R:R:C215 R:R:Y402 5.38 0 No Yes 8 8 2 1
L:L:?1 R:R:S218 4.15 1 Yes No 0 8 0 1
R:R:F219 R:R:F399 22.51 0 Yes Yes 8 8 2 1
R:R:F399 R:R:W395 6.01 1 Yes Yes 8 8 1 2
R:R:F398 R:R:F399 12.86 1 Yes Yes 8 8 1 1
R:R:F398 R:R:Y402 12.38 1 Yes Yes 8 8 1 1
R:R:F398 R:R:F419 8.57 1 Yes No 8 5 1 2
R:R:F398 R:R:F423 7.5 1 Yes Yes 8 6 1 1
L:L:?1 R:R:F398 12.64 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F399 7.58 1 Yes Yes 0 8 0 1
R:R:F419 R:R:Y402 4.13 1 No Yes 5 8 2 1
L:L:?1 R:R:Y402 8.11 1 Yes Yes 0 8 0 1
R:R:F423 R:R:K420 4.96 1 Yes No 6 5 1 2
R:R:F423 R:R:W424 5.01 1 Yes Yes 6 8 1 2
L:L:?1 R:R:F423 16.85 1 Yes Yes 0 6 0 1
R:R:W424 R:R:Y427 13.5 1 Yes Yes 8 8 2 1
L:L:?1 R:R:Y427 5.68 1 Yes Yes 0 8 0 1
R:R:I182 R:R:S218 3.1 0 No No 8 8 2 1
R:R:L204 R:R:V188 2.98 0 Yes No 7 5 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.74
Average Nodes In Shell31.00
Average Hubs In Shell16.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of E33 in 6KUW_poly
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
S:S:D131 S:S:V104 4.38 0 No No 9 9 1 2
S:S:L128 S:S:L204 5.54 0 No No 7 7 2 1
S:S:D131 S:S:Y427 5.75 0 No Yes 9 8 1 2
M:M:?1 S:S:D131 26.28 2 Yes No 0 9 0 1
S:S:V132 S:S:Y191 10.09 0 No No 8 5 1 2
M:M:?1 S:S:V132 11.34 2 Yes No 0 8 0 1
S:S:C135 S:S:W395 10.45 0 No Yes 8 8 1 2
M:M:?1 S:S:C135 6.59 2 Yes No 0 8 0 1
S:S:S218 S:S:T136 9.59 0 No No 8 8 1 2
S:S:L204 S:S:Y210 8.21 0 No Yes 7 7 1 2
M:M:?1 S:S:L204 5.74 2 Yes No 0 7 0 1
S:S:S214 S:S:Y210 11.45 0 No Yes 8 7 1 2
S:S:Y210 S:S:Y402 3.97 0 Yes Yes 7 8 2 1
S:S:I211 S:S:Y402 15.71 0 No Yes 7 8 2 1
M:M:?1 S:S:S214 4.15 2 Yes No 0 8 0 1
S:S:C215 S:S:F399 4.19 0 No Yes 8 8 2 1
S:S:C215 S:S:Y402 5.38 0 No Yes 8 8 2 1
M:M:?1 S:S:S218 4.15 2 Yes No 0 8 0 1
S:S:F219 S:S:F399 21.43 0 Yes Yes 8 8 2 1
S:S:F399 S:S:W395 9.02 2 Yes Yes 8 8 1 2
S:S:F398 S:S:F399 13.93 2 Yes Yes 8 8 1 1
S:S:F398 S:S:Y402 7.22 2 Yes Yes 8 8 1 1
S:S:F398 S:S:F419 7.5 2 Yes Yes 8 5 1 1
S:S:F398 S:S:F423 8.57 2 Yes Yes 8 6 1 1
M:M:?1 S:S:F398 16.01 2 Yes Yes 0 8 0 1
M:M:?1 S:S:F399 8.42 2 Yes Yes 0 8 0 1
S:S:S401 S:S:V414 8.08 2 No No 6 6 2 2
S:S:F419 S:S:S401 3.96 2 Yes No 5 6 1 2
S:S:F419 S:S:Y402 4.13 2 Yes Yes 5 8 1 1
M:M:?1 S:S:Y402 4.87 2 Yes Yes 0 8 0 1
S:S:F419 S:S:V414 3.93 2 Yes No 5 6 1 2
S:S:F419 S:S:F423 4.29 2 Yes Yes 5 6 1 1
M:M:?1 S:S:F419 4.21 2 Yes Yes 0 5 0 1
S:S:F423 S:S:W424 4.01 2 Yes Yes 6 8 1 2
M:M:?1 S:S:F423 15.16 2 Yes Yes 0 6 0 1
S:S:W424 S:S:Y427 12.54 2 Yes Yes 8 8 2 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.72
Average Nodes In Shell25.00
Average Hubs In Shell11.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell31.00
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 Links11.67
Average Number Of Links With An Hub6.33
Average Interaction Strength9.74
Average Nodes In Shell29.00
Average Hubs In Shell14.33
Average Links In Shell42.67
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 🔍)