CodeEJ4
Name(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
SynonymsNaltrindole
Identifiern/a
FormulaC26 H26 N2 O3
Molecular Weight414.496
SMILESc1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
PubChem5497186
Formal Charge0
Total Atoms57
Total Chiral Atoms4
Total Bonds64
Total Aromatic Bonds16
Networks2
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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
4EJ4 A Peptide Opioid DOP Mus musculus Naltrindole - - 3.4 2012-05-16 10.1038/nature11111

A 2D representation of the interactions of EJ4 in 4EJ4
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:L102 R:R:Y308 4.69 0 Yes Yes 7 7 2 1
R:R:Q105 R:R:Y308 11.27 0 No Yes 6 7 2 1
R:R:D128 R:R:Y308 8.05 1 No Yes 6 7 1 1
L:L:?1 R:R:D128 16.81 1 Yes No 0 6 0 1
R:R:I183 R:R:Y129 9.67 0 No No 4 4 2 1
L:L:?1 R:R:Y129 12.1 1 Yes No 0 4 0 1
R:R:M132 R:R:W274 8.14 1 No Yes 6 8 1 1
R:R:H278 R:R:M132 6.57 1 No No 7 6 2 1
L:L:?1 R:R:M132 13.62 1 Yes No 0 6 0 1
R:R:F133 R:R:V217 5.24 0 Yes No 6 5 2 1
R:R:D210 R:R:K214 9.68 0 No No 5 5 2 1
R:R:K214 R:R:T285 4.5 0 No No 5 4 1 2
L:L:?1 R:R:K214 5.82 1 Yes No 0 5 0 1
L:L:?1 R:R:V217 4.1 1 Yes No 0 5 0 1
R:R:F270 R:R:W274 25.05 1 Yes Yes 9 8 2 1
R:R:F270 R:R:N310 4.83 1 Yes Yes 9 9 2 2
R:R:H278 R:R:W274 4.23 1 No Yes 7 8 2 1
R:R:G307 R:R:W274 4.22 0 No Yes 7 8 2 1
R:R:N310 R:R:W274 6.78 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W274 7.06 1 Yes Yes 0 8 0 1
R:R:I277 R:R:I304 4.42 1 No No 6 5 1 1
L:L:?1 R:R:I277 4.91 1 Yes No 0 6 0 1
L:L:?1 R:R:V281 17.43 1 Yes No 0 6 0 1
R:R:N290 R:R:W284 9.04 0 No No 1 4 2 1
L:L:?1 R:R:W284 3.92 1 Yes No 0 4 0 1
L:L:?1 R:R:I304 6.88 1 Yes No 0 5 0 1
L:L:?1 R:R:Y308 8.88 1 Yes Yes 0 7 0 1
R:R:L200 R:R:Y129 3.52 0 No No 4 4 2 1
R:R:I304 R:R:L300 2.85 1 No No 5 4 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub2.00
Average Interaction Strength9.23
Average Nodes In Shell25.00
Average Hubs In Shell7.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell21.00
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
4N6H A Peptide Opioid DOP Homo sapiens Naltrindole Na - 1.8 2013-12-25 10.1038/nature12944

A 2D representation of the interactions of EJ4 in 4N6H
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:L102 R:R:Y56 8.21 1 Yes Yes 7 7 2 2
R:R:Y308 R:R:Y56 6.95 1 Yes Yes 7 7 1 2
R:R:L102 R:R:Y308 9.38 1 Yes Yes 7 7 2 1
R:R:Q105 R:R:Y308 10.15 1 No Yes 5 7 2 1
R:R:D128 R:R:Y308 9.2 1 No Yes 5 7 1 1
L:L:?19 R:R:D128 17.75 1 Yes No 0 5 0 1
R:R:I183 R:R:Y129 20.55 0 No No 4 5 2 1
L:L:?19 R:R:Y129 11.3 1 Yes No 0 5 0 1
R:R:F133 R:R:M132 4.98 0 Yes Yes 7 8 2 1
R:R:M132 R:R:W274 6.98 1 Yes Yes 8 8 1 1
R:R:H278 R:R:M132 5.25 1 No Yes 7 8 2 1
L:L:?19 R:R:M132 17.51 1 Yes Yes 0 8 0 1
R:R:F133 R:R:V217 3.93 0 Yes No 7 5 2 1
R:R:D210 R:R:K214 13.83 0 No Yes 4 5 2 1
R:R:K214 R:R:V281 4.55 1 Yes No 5 6 1 1
R:R:K214 R:R:T285 15.02 1 Yes No 5 4 1 2
L:L:?19 R:R:K214 4.85 1 Yes Yes 0 5 0 1
L:L:?19 R:R:V217 6.15 1 Yes No 0 5 0 1
R:R:F270 R:R:W274 28.06 1 Yes Yes 9 8 2 1
R:R:F270 R:R:N310 6.04 1 Yes Yes 9 9 2 2
R:R:H278 R:R:W274 4.23 1 No Yes 7 8 2 1
R:R:N310 R:R:W274 6.78 1 Yes Yes 9 8 2 1
L:L:?19 R:R:W274 7.84 1 Yes Yes 0 8 0 1
L:L:?19 R:R:I277 3.93 1 Yes No 0 5 0 1
L:L:?19 R:R:V281 23.58 1 Yes No 0 6 0 1
R:R:R291 R:R:W284 21.99 0 No No 1 4 2 1
R:R:L300 R:R:W284 11.39 0 No No 5 4 2 1
L:L:?19 R:R:W284 3.92 1 Yes No 0 4 0 1
L:L:?19 R:R:Y308 10.49 1 Yes Yes 0 7 0 1
R:R:I277 R:R:I304 2.94 0 No No 5 5 1 2
R:R:G307 R:R:W274 2.81 0 No Yes 7 8 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.73
Average Nodes In Shell25.00
Average Hubs In Shell10.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell27.00
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 Links10.50
Average Number Of Links With An Hub3.00
Average Interaction Strength9.98
Average Nodes In Shell25.00
Average Hubs In Shell8.50
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell24.00

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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 🔍)