CodeWOQ
NameSetiptiline
Synonyms[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine; Tecipul; delta(13b,4a),4a-Carba-mianserin; MO-8282; ORG-8282
Identifier
FormulaC19 H19 N
Molecular Weight261.361
SMILES
PubChem5205
Formal Charge0
Total Atoms39
Total Chiral Atoms0
Total Bonds42
Total Aromatic Bonds12
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
8UH3 A Amine 5-Hydroxytryptamine 5-HT1E Homo Sapiens Setiptiline - Gi1/Beta1/Gamma1 3.31 2024-05-01 10.1126/sciadv.adk4855

A 2D representation of the interactions of WOQ in 8UH3
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
L:L:?1 R:R:L99 3.24 1 Yes No 0 5 0 1
L:L:?1 R:R:D102 12.69 1 Yes Yes 0 8 0 1
L:L:?1 R:R:M103 28.64 1 Yes No 0 7 0 1
L:L:?1 R:R:C106 4.95 1 Yes No 0 7 0 1
L:L:?1 R:R:T107 3.45 1 Yes Yes 0 7 0 1
L:L:?1 R:R:I175 14.46 1 Yes No 0 5 0 1
L:L:?1 R:R:W304 3.55 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F307 18.03 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F308 5.69 1 Yes Yes 0 7 0 1
L:L:?1 R:R:E311 8.26 1 Yes No 0 6 0 1
L:L:?1 R:R:T330 5.74 1 Yes No 0 4 0 1
R:R:V75 R:R:W98 7.36 1 Yes Yes 7 5 2 2
R:R:D102 R:R:V75 10.22 1 Yes Yes 8 7 1 2
R:R:V75 R:R:Y334 3.79 1 Yes Yes 7 7 2 2
R:R:C95 R:R:L99 3.17 1 No No 9 5 2 1
R:R:L99 R:R:W98 3.42 0 No Yes 5 5 1 2
R:R:D102 R:R:W98 3.35 1 Yes Yes 8 5 1 2
R:R:C106 R:R:D102 4.67 1 No Yes 7 8 1 1
R:R:D102 R:R:Y334 5.75 1 Yes Yes 8 7 1 2
R:R:M103 R:R:S154 3.07 0 No Yes 7 7 1 2
R:R:M103 R:R:Y182 3.59 0 No Yes 7 7 1 2
R:R:C106 R:R:W304 6.53 1 No Yes 7 8 1 1
R:R:S150 R:R:T107 6.4 0 No Yes 8 7 2 1
R:R:I153 R:R:T107 3.04 1 No Yes 6 7 2 1
R:R:A190 R:R:T107 5.03 1 No Yes 6 7 2 1
R:R:I110 R:R:W304 10.57 0 No Yes 8 8 2 1
R:R:A190 R:R:I153 3.25 1 No No 6 6 2 2
R:R:H177 R:R:I175 6.63 0 Yes No 5 5 2 1
R:R:F308 R:R:T187 7.78 1 Yes No 7 7 1 2
R:R:F191 R:R:W304 3.01 1 Yes Yes 8 8 2 1
R:R:F191 R:R:F308 21.43 1 Yes Yes 8 7 2 1
R:R:S303 R:R:W304 6.18 1 No Yes 7 8 2 1
R:R:N336 R:R:S303 8.94 1 No No 9 7 2 2
R:R:F308 R:R:W304 6.01 1 Yes Yes 7 8 1 1
R:R:G333 R:R:W304 9.85 0 No Yes 6 8 2 1
R:R:N336 R:R:W304 9.04 1 No Yes 9 8 2 1
R:R:F307 R:R:F308 3.22 1 Yes Yes 7 7 1 1
R:R:F307 R:R:K310 6.2 1 Yes No 7 5 1 2
R:R:E311 R:R:F307 8.16 1 No Yes 6 7 1 1
R:R:T330 R:R:Y334 3.75 0 No Yes 4 7 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.88
Average Nodes In Shell29.00
Average Hubs In Shell13.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell37.00
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 Hub5.00
Average Interaction Strength9.88
Average Nodes In Shell29.00
Average Hubs In Shell13.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell37.00

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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 🔍)