Code89F
Name1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SynonymsMethiothepin; Metitepine
Identifier1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
FormulaC20 H24 N2 S2
Molecular Weight356.548
SMILESCN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC
PubChem7059581
Formal Charge0
Total Atoms48
Total Chiral Atoms1
Total Bonds51
Total Aromatic Bonds12
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
5V54 A Amine 5-Hydroxytryptamine 5-HT1B Homo sapiens Methiothepin - - 3.9 2018-02-07 10.1038/s41421-018-0009-2

A 2D representation of the interactions of 89F in 5V54
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:D129 R:R:V102 13.15 1 Yes Yes 8 7 1 2
R:R:V102 R:R:Y359 5.05 1 Yes Yes 7 7 2 1
R:R:S106 R:R:W356 8.65 1 No Yes 6 6 2 2
R:R:S106 R:R:Y359 6.36 1 No Yes 6 7 2 1
R:R:C133 R:R:D129 4.67 1 No Yes 6 8 1 1
R:R:D129 R:R:Y359 11.49 1 Yes Yes 8 7 1 1
L:L:?1 R:R:D129 11.78 1 Yes Yes 0 8 0 1
L:L:?1 R:R:I130 4.77 1 Yes No 0 6 0 1
R:R:C133 R:R:W327 3.92 1 No Yes 6 7 1 1
L:L:?1 R:R:C133 5.3 1 Yes No 0 6 0 1
R:R:S177 R:R:T134 6.4 0 No No 8 7 2 1
R:R:A216 R:R:T134 5.03 0 No No 7 7 2 1
L:L:?1 R:R:T134 4.92 1 Yes No 0 7 0 1
R:R:F217 R:R:I137 3.77 1 Yes Yes 8 8 2 1
R:R:I137 R:R:P220 5.08 0 Yes No 8 9 1 2
R:R:F323 R:R:I137 11.3 0 Yes Yes 9 8 2 1
L:L:?1 R:R:I137 4.77 1 Yes Yes 0 8 0 1
L:L:?1 R:R:V201 3.98 1 Yes No 0 6 0 1
R:R:T213 R:R:Y218 6.24 0 No Yes 6 6 1 2
L:L:?1 R:R:T213 3.94 1 Yes No 0 6 0 1
R:R:F217 R:R:Y218 11.35 1 Yes Yes 8 6 2 2
R:R:F217 R:R:F331 33.22 1 Yes Yes 8 7 2 1
R:R:F331 R:R:Y218 6.19 1 Yes Yes 7 6 1 2
R:R:F323 R:R:N361 8.46 0 Yes Yes 9 9 2 2
R:R:F330 R:R:W327 9.02 1 Yes Yes 8 7 1 1
R:R:F331 R:R:W327 6.01 1 Yes Yes 7 7 1 1
R:R:G358 R:R:W327 12.67 0 No Yes 7 7 2 1
R:R:W327 R:R:Y359 3.86 1 Yes Yes 7 7 1 1
R:R:N361 R:R:W327 3.39 0 Yes Yes 9 7 2 1
L:L:?1 R:R:W327 17.49 1 Yes Yes 0 7 0 1
R:R:F330 R:R:F331 10.72 1 Yes Yes 8 7 1 1
R:R:F330 R:R:F351 3.22 1 Yes No 8 4 1 2
R:R:F330 R:R:T355 7.78 1 Yes No 8 6 1 2
L:L:?1 R:R:F330 15.45 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F331 13.83 1 Yes Yes 0 7 0 1
R:R:T355 R:R:Y359 6.24 0 No Yes 6 7 2 1
R:R:W356 R:R:Y359 6.75 1 Yes Yes 6 7 2 1
L:L:?1 R:R:Y359 4.7 1 Yes Yes 0 7 0 1
L:L:?1 R:R:S212 3.01 1 Yes No 0 7 0 1
L:L:?1 R:R:T209 0.98 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.30
Average Nodes In Shell27.00
Average Hubs In Shell13.00
Average Links In Shell40.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6WH4 A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens Methiothepin - - 3.4 2020-09-23 10.1016/j.cell.2020.08.024

A 2D representation of the interactions of 89F in 6WH4
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:V127 R:R:W151 4.9 1 Yes Yes 8 5 2 2
R:R:D155 R:R:V127 13.15 1 Yes Yes 8 8 1 2
R:R:M128 R:R:W367 3.49 1 Yes Yes 8 6 2 2
R:R:M128 R:R:Y370 3.59 1 Yes Yes 8 7 2 1
R:R:S131 R:R:W151 3.71 1 No Yes 7 5 2 2
R:R:S131 R:R:W367 4.94 1 No Yes 7 6 2 2
R:R:S131 R:R:Y370 8.9 1 No Yes 7 7 2 1
R:R:D155 R:R:W151 3.35 1 Yes Yes 8 5 1 2
R:R:I152 R:R:L229 5.71 1 No No 5 4 2 1
R:R:D155 R:R:Y370 12.64 1 Yes Yes 8 7 1 1
L:L:?1 R:R:D155 12.69 1 Yes Yes 0 8 0 1
R:R:I210 R:R:V156 4.61 2 No No 6 6 2 1
L:L:?1 R:R:V156 9.95 1 Yes No 0 6 0 1
L:L:?1 R:R:S159 12.03 1 Yes No 0 7 0 1
L:L:?1 R:R:L229 4.62 1 Yes No 0 4 0 1
R:R:V235 R:R:V347 3.21 0 No No 6 5 1 2
L:L:?1 R:R:V235 3.98 1 Yes No 0 6 0 1
R:R:F340 R:R:S239 5.28 1 Yes No 7 6 1 2
R:R:S242 R:R:V241 3.23 0 No No 6 4 1 2
L:L:?1 R:R:S242 4.01 1 Yes No 0 6 0 1
R:R:F243 R:R:F332 3.22 1 Yes Yes 8 9 2 2
R:R:F243 R:R:W336 4.01 1 Yes Yes 8 8 2 1
R:R:F243 R:R:F340 20.36 1 Yes Yes 8 7 2 1
R:R:F332 R:R:W336 9.02 1 Yes Yes 9 8 2 1
R:R:F339 R:R:W336 8.02 1 Yes Yes 7 8 1 1
R:R:F340 R:R:W336 5.01 1 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
R:R:W336 R:R:Y370 3.86 1 Yes Yes 8 7 1 1
R:R:S372 R:R:W336 4.94 0 No Yes 9 8 2 1
L:L:?1 R:R:W336 15.21 1 Yes Yes 0 8 0 1
R:R:F339 R:R:F340 10.72 1 Yes Yes 7 7 1 1
R:R:F339 R:R:N343 9.67 1 Yes No 7 7 1 2
L:L:?1 R:R:F339 6.51 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 23.59 1 Yes Yes 0 7 0 1
R:R:V366 R:R:Y370 11.36 0 No Yes 6 7 2 1
R:R:W367 R:R:Y370 11.58 1 Yes Yes 6 7 2 1
L:L:?1 R:R:Y370 3.91 1 Yes Yes 0 7 0 1
R:R:G238 R:R:S242 1.86 0 No No 6 6 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.65
Average Nodes In Shell28.00
Average Hubs In Shell12.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell33.00
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
6WH4_poly A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens Methiothepin - - 3.4 2020-09-23 10.1016/j.cell.2020.08.024

A 2D representation of the interactions of 89F in 6WH4_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:D155 R:R:V127 5.84 2 Yes Yes 8 8 1 2
R:R:I152 R:R:I210 4.42 0 No No 5 6 2 2
R:R:I152 R:R:L229 8.56 0 No No 5 4 2 1
R:R:D155 R:R:S159 4.42 2 Yes No 8 7 1 1
R:R:D155 R:R:Y370 12.64 2 Yes Yes 8 7 1 2
L:L:?1 R:R:D155 19.03 2 Yes Yes 0 8 0 1
R:R:I210 R:R:V156 4.61 0 No No 6 6 2 1
L:L:?1 R:R:V156 7.96 2 Yes No 0 6 0 1
L:L:?1 R:R:S159 14.04 2 Yes No 0 7 0 1
R:R:I163 R:R:P246 5.08 0 No No 8 9 1 2
R:R:F332 R:R:I163 6.28 0 Yes No 9 8 2 1
L:L:?1 R:R:I163 3.81 2 Yes No 0 8 0 1
R:R:F234 R:R:L229 4.87 0 No No 7 4 2 1
L:L:?1 R:R:L229 4.62 2 Yes No 0 4 0 1
L:L:?1 R:R:V235 3.98 2 Yes No 0 6 0 1
R:R:F340 R:R:S239 3.96 2 Yes No 7 6 1 2
R:R:F243 R:R:W336 4.01 2 Yes Yes 8 8 2 1
R:R:F243 R:R:F340 22.51 2 Yes Yes 8 7 2 1
R:R:F332 R:R:W336 7.02 0 Yes Yes 9 8 2 1
R:R:F339 R:R:W336 8.02 2 Yes Yes 7 8 1 1
R:R:F340 R:R:W336 6.01 2 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
R:R:W336 R:R:Y370 3.86 2 Yes Yes 8 7 1 2
L:L:?1 R:R:W336 12.17 2 Yes Yes 0 8 0 1
R:R:F339 R:R:F340 6.43 2 Yes Yes 7 7 1 1
R:R:F339 R:R:N343 4.83 2 Yes No 7 7 1 2
R:R:F339 R:R:V366 3.93 2 Yes No 7 6 1 2
L:L:?1 R:R:F339 6.51 2 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 17.08 2 Yes Yes 0 7 0 1
R:R:V366 R:R:Y370 5.05 0 No Yes 6 7 2 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.91
Average Nodes In Shell22.00
Average Hubs In Shell9.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell25.00
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 89F in 6WH4_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:D155 S:S:V127 10.22 0 No No 8 8 1 2
S:S:V130 S:S:W141 3.68 1 No Yes 4 7 2 2
S:S:V130 S:S:W151 12.26 1 No Yes 4 5 2 1
S:S:W141 S:S:W151 6.56 1 Yes Yes 7 5 2 1
S:S:I152 S:S:W151 3.52 0 No Yes 5 5 2 1
M:M:?1 S:S:W151 3.8 1 Yes Yes 0 5 0 1
S:S:I152 S:S:L229 5.71 0 No No 5 4 2 1
S:S:D155 S:S:Y370 9.2 0 No Yes 8 7 1 2
M:M:?1 S:S:D155 17.22 1 Yes No 0 8 0 1
S:S:I210 S:S:V156 4.61 0 No No 6 6 2 1
M:M:?1 S:S:V156 9.95 1 Yes No 0 6 0 1
M:M:?1 S:S:S159 12.03 1 Yes No 0 7 0 1
S:S:S242 S:S:T160 7.99 0 No No 6 7 1 2
M:M:?1 S:S:L229 8.32 1 Yes No 0 4 0 1
M:M:?1 S:S:V235 3.98 1 Yes No 0 6 0 1
S:S:F340 S:S:S239 5.28 1 Yes No 7 6 1 2
M:M:?1 S:S:S242 6.02 1 Yes No 0 6 0 1
S:S:F243 S:S:F340 21.43 0 No Yes 8 7 2 1
S:S:F332 S:S:W336 9.02 1 Yes Yes 9 8 2 1
S:S:F332 S:S:S372 5.28 1 Yes No 9 9 2 2
S:S:F339 S:S:W336 7.02 1 Yes Yes 7 8 1 1
S:S:G369 S:S:W336 12.67 0 No Yes 7 8 2 1
S:S:S372 S:S:W336 3.71 1 No Yes 9 8 2 1
M:M:?1 S:S:W336 13.69 1 Yes Yes 0 8 0 1
S:S:F339 S:S:F340 9.65 1 Yes Yes 7 7 1 1
S:S:F339 S:S:N343 7.25 1 Yes No 7 7 1 1
S:S:F339 S:S:L362 4.87 1 Yes No 7 3 1 2
S:S:F339 S:S:V366 6.55 1 Yes No 7 6 1 2
M:M:?1 S:S:F339 8.95 1 Yes Yes 0 7 0 1
M:M:?1 S:S:F340 17.08 1 Yes Yes 0 7 0 1
S:S:L362 S:S:N343 5.49 1 No No 3 7 2 1
M:M:?1 S:S:N343 4.58 1 Yes No 0 7 0 1
S:S:V366 S:S:Y370 6.31 1 No Yes 6 7 2 2
S:S:V235 S:S:V347 3.21 0 No Yes 6 5 1 2
S:S:F234 S:S:L229 2.44 0 No No 7 4 2 1
M:M:?1 S:S:G238 2.28 1 Yes No 0 6 0 1
S:S:G238 S:S:I237 1.76 0 No No 6 4 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.99
Average Nodes In Shell30.00
Average Hubs In Shell9.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell30.00
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 Links11.00
Average Number Of Links With An Hub4.75
Average Interaction Strength8.96
Average Nodes In Shell26.75
Average Hubs In Shell10.75
Average Links In Shell36.25
Average Links Mediated by Hubs In Shell31.50

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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 🔍)