CodeWE9
Name8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Synonyms
Identifier3-chloranyl-6-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
FormulaC18 H19 Cl N4 O
Molecular Weight342.823
SMILESC[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]
PubChem135445691
Formal Charge0
Total Atoms43
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds12
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8E9Y A Amine Acetylcholine (muscarinic) M3 Homo sapiens PubChem 446603 - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 2.79  2022-11-30 10.1038/s41586-022-05489-0

A 2D representation of the interactions of WE9 in 8E9Y
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:I117 R:R:S121 7.74 1 Yes No 9 9 2 2
R:R:I117 R:R:Y534 4.84 1 Yes Yes 9 9 2 1
R:R:D148 R:R:S121 8.83 1 Yes No 9 9 1 2
R:R:S121 R:R:Y534 6.36 1 No Yes 9 9 2 1
R:R:M122 R:R:Y534 7.18 0 No Yes 9 9 2 1
R:R:F125 R:R:Y530 4.13 0 Yes Yes 8 7 2 1
R:R:D148 R:R:W144 3.35 1 Yes Yes 9 8 1 2
R:R:D148 R:R:Y530 3.45 1 Yes Yes 9 7 1 1
R:R:D148 R:R:Y534 8.05 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D148 13.76 1 Yes Yes 0 9 0 1
R:R:C149 R:R:W200 13.06 1 No Yes 9 9 1 1
L:L:?1 R:R:C149 7.04 1 Yes No 0 9 0 1
R:R:S152 R:R:W504 6.18 1 No Yes 9 9 1 1
L:L:?1 R:R:S152 6.66 1 Yes No 0 9 0 1
R:R:M157 R:R:N153 4.21 0 No Yes 8 9 2 1
R:R:N153 R:R:S196 4.47 1 Yes No 9 9 1 2
R:R:N153 R:R:W200 7.91 1 Yes Yes 9 9 1 1
L:L:?1 R:R:N153 5.22 1 Yes Yes 0 9 0 1
R:R:F500 R:R:V156 3.93 1 Yes No 9 9 2 2
R:R:V156 R:R:W504 4.9 1 No Yes 9 9 2 1
R:R:L199 R:R:W200 7.97 0 No Yes 8 9 2 1
R:R:T235 R:R:W200 14.55 1 No Yes 9 9 1 1
L:L:?1 R:R:W200 17.32 1 Yes Yes 0 9 0 1
R:R:T232 R:R:T515 6.28 0 No Yes 8 8 1 2
L:L:?1 R:R:T232 3.74 1 Yes No 0 8 0 1
L:L:?1 R:R:T235 3.74 1 Yes No 0 9 0 1
R:R:F240 R:R:F500 7.5 1 Yes Yes 9 9 2 2
R:R:F240 R:R:W504 9.02 1 Yes Yes 9 9 2 1
R:R:F240 R:R:N508 14.5 1 Yes No 9 9 2 1
R:R:F500 R:R:W504 12.03 1 Yes Yes 9 9 2 1
R:R:F500 R:R:N536 6.04 1 Yes Yes 9 9 2 2
R:R:T503 R:R:W504 6.06 1 No Yes 9 9 2 1
R:R:N536 R:R:T503 5.85 1 Yes No 9 9 2 2
R:R:C533 R:R:W504 11.75 1 No Yes 9 9 1 1
R:R:N536 R:R:W504 6.78 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W504 4.33 1 Yes Yes 0 9 0 1
R:R:N508 R:R:Y507 3.49 1 No Yes 9 9 1 1
R:R:V511 R:R:Y507 8.83 1 No Yes 8 9 1 1
R:R:Y507 R:R:Y530 7.94 1 Yes Yes 9 7 1 1
L:L:?1 R:R:Y507 21.54 1 Yes Yes 0 9 0 1
L:L:?1 R:R:N508 5.22 1 Yes No 0 9 0 1
L:L:?1 R:R:V511 3.78 1 Yes No 0 8 0 1
R:R:W526 R:R:Y530 3.86 0 Yes Yes 6 7 2 1
R:R:Y530 R:R:Y534 6.95 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y530 13.37 1 Yes Yes 0 7 0 1
L:L:?1 R:R:C533 4.02 1 Yes No 0 9 0 1
L:L:?1 R:R:Y534 4.46 1 Yes Yes 0 9 0 1
L:L:?1 R:R:G239 2.17 1 Yes No 0 9 0 1
R:R:I195 R:R:N153 1.42 0 No Yes 6 9 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.76
Average Nodes In Shell32.00
Average Hubs In Shell16.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell49.00
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 Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.76
Average Nodes In Shell32.00
Average Hubs In Shell16.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell49.00

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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 🔍)