Code89F
Name1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SynonymsMethiothepin; Metitepine
Identifier
FormulaC20 H24 N2 S2
Molecular Weight356.548
SMILES
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 🔍)
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub8.60
Average Interaction Strength7.96
Average Nodes In Shell34.60
Average Hubs In Shell21.20
Average Links In Shell58.00
Average Links Mediated by Hubs In Shell55.20

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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 🔍)