CodeWEC
Name11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Synonyms
Identifier6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
FormulaC18 H20 N4
Molecular Weight292.378
SMILESCN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4
PubChem16103
Formal Charge0
Total Atoms42
Total Chiral Atoms0
Total Bonds45
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
8E9W A Amine Acetylcholine (muscarinic) M3 Homo sapiens 2-Deoxycytidine - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 2.69  2022-11-30 10.1038/s41586-022-05489-0

A 2D representation of the interactions of WEC in 8E9W
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 3.1 0 Yes No 9 9 2 2
R:R:I117 R:R:Y534 7.25 0 Yes Yes 9 9 2 1
R:R:D148 R:R:S121 8.83 2 Yes No 9 9 1 2
R:R:F125 R:R:Y530 11.35 2 Yes Yes 8 7 2 1
R:R:F125 R:R:Y534 3.09 2 Yes Yes 8 9 2 1
R:R:D148 R:R:S152 4.42 2 Yes No 9 9 1 1
R:R:D148 R:R:Y530 3.45 2 Yes Yes 9 7 1 1
R:R:D148 R:R:Y534 13.79 2 Yes Yes 9 9 1 1
L:L:?1 R:R:D148 12.55 2 Yes Yes 0 9 0 1
R:R:C149 R:R:W200 11.75 2 No Yes 9 9 1 1
L:L:?1 R:R:C149 5.24 2 Yes No 0 9 0 1
L:L:?1 R:R:S152 6.94 2 Yes No 0 9 0 1
R:R:N153 R:R:S196 8.94 2 No No 9 9 1 2
R:R:N153 R:R:W200 7.91 2 No Yes 9 9 1 1
L:L:?1 R:R:N153 6.35 2 Yes No 0 9 0 1
R:R:F500 R:R:V156 10.49 2 Yes No 9 9 2 2
R:R:V156 R:R:W504 4.9 2 No Yes 9 9 2 1
R:R:L199 R:R:W200 6.83 0 No Yes 8 9 2 1
R:R:T235 R:R:W200 8.49 0 No Yes 9 9 2 1
L:L:?1 R:R:W200 30.1 2 Yes Yes 0 9 0 1
R:R:F240 R:R:F500 5.36 2 Yes Yes 9 9 2 2
R:R:F240 R:R:W504 7.02 2 Yes Yes 9 9 2 1
R:R:F240 R:R:N508 18.12 2 Yes Yes 9 9 2 1
R:R:F500 R:R:W504 7.02 2 Yes Yes 9 9 2 1
R:R:F500 R:R:N536 6.04 2 Yes Yes 9 9 2 2
R:R:T503 R:R:W504 6.06 2 No Yes 9 9 2 1
R:R:N536 R:R:T503 7.31 2 Yes No 9 9 2 2
R:R:N508 R:R:W504 4.52 2 Yes Yes 9 9 1 1
R:R:C533 R:R:W504 13.06 2 No Yes 9 9 1 1
R:R:N536 R:R:W504 4.52 2 Yes Yes 9 9 2 1
L:L:?1 R:R:W504 3.01 2 Yes Yes 0 9 0 1
R:R:N508 R:R:Y507 6.98 2 Yes Yes 9 9 1 1
R:R:V511 R:R:Y507 6.31 2 No Yes 8 9 1 1
L:L:?1 R:R:Y507 17.81 2 Yes Yes 0 9 0 1
L:L:?1 R:R:N508 5.44 2 Yes Yes 0 9 0 1
L:L:?1 R:R:V511 3.94 2 Yes No 0 8 0 1
R:R:W526 R:R:Y530 3.86 0 No Yes 6 7 2 1
R:R:Y530 R:R:Y534 7.94 2 Yes Yes 7 9 1 1
L:L:?1 R:R:Y530 13.17 2 Yes Yes 0 7 0 1
R:R:W531 R:R:Y534 4.82 0 Yes Yes 8 9 2 1
L:L:?1 R:R:C533 5.24 2 Yes No 0 9 0 1
L:L:?1 R:R:Y534 6.2 2 Yes Yes 0 9 0 1
R:R:M510 R:R:Y507 2.39 0 No Yes 7 9 2 1
L:L:?1 R:R:G239 2.26 2 Yes No 0 9 0 1
L:L:?1 R:R:A236 2.08 2 Yes No 0 9 0 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.60
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell44.00
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
8E9X A Amine Acetylcholine (muscarinic) M4 Homo sapiens 2-Deoxycytidine - chim(NtGi1-Go)/Beta1/Gamma2 2.7  2022-11-30 10.1038/s41586-022-05489-0

A 2D representation of the interactions of WEC in 8E9X
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:I81 R:R:S85 7.74 1 Yes No 9 9 2 2
R:R:I81 R:R:Y443 3.63 1 Yes Yes 9 9 2 1
R:R:D112 R:R:S85 10.31 1 No No 9 9 1 2
R:R:S85 R:R:Y443 3.82 1 No Yes 9 9 2 1
R:R:M86 R:R:W440 3.49 1 Yes Yes 9 9 2 2
R:R:M86 R:R:Y443 7.18 1 Yes Yes 9 9 2 1
R:R:Y439 R:R:Y89 6.95 1 Yes Yes 7 8 1 2
R:R:W440 R:R:Y89 4.82 1 Yes Yes 9 8 2 2
R:R:D112 R:R:Y443 10.34 1 No Yes 9 9 1 1
L:L:?1 R:R:D112 8.07 1 Yes No 0 9 0 1
R:R:C113 R:R:W164 9.14 1 No Yes 9 8 1 1
R:R:C113 R:R:I187 3.27 1 No Yes 9 7 1 2
L:L:?1 R:R:C113 4.19 1 Yes No 0 9 0 1
R:R:S116 R:R:W413 3.71 1 No Yes 8 9 1 1
L:L:?1 R:R:S116 9.92 1 Yes No 0 8 0 1
R:R:M121 R:R:N117 8.41 0 No Yes 8 9 2 1
R:R:N117 R:R:S160 8.94 1 Yes No 9 9 1 2
R:R:N117 R:R:W164 7.91 1 Yes Yes 9 8 1 1
L:L:?1 R:R:N117 2.72 1 Yes Yes 0 9 0 1
R:R:F409 R:R:V120 3.93 1 Yes No 9 9 2 2
R:R:V120 R:R:W413 6.13 1 No Yes 9 9 2 1
R:R:L163 R:R:W164 11.39 1 No Yes 8 8 2 1
R:R:L163 R:R:T199 2.95 1 No No 8 9 2 1
R:R:F189 R:R:W164 3.01 0 Yes Yes 8 8 2 1
R:R:T199 R:R:W164 8.49 1 No Yes 9 8 1 1
L:L:?1 R:R:W164 24.08 1 Yes Yes 0 8 0 1
R:R:F189 R:R:I187 7.54 0 Yes Yes 8 7 2 2
R:R:I187 R:R:L190 8.56 0 Yes No 7 5 2 1
R:R:L190 R:R:T196 2.95 0 No No 5 8 1 2
L:L:?1 R:R:L190 2.74 1 Yes No 0 5 0 1
L:L:?1 R:R:T199 3.9 1 Yes No 0 9 0 1
R:R:F204 R:R:Y205 10.32 1 Yes Yes 9 8 2 2
R:R:F204 R:R:F409 3.22 1 Yes Yes 9 9 2 2
R:R:F204 R:R:W413 10.02 1 Yes Yes 9 9 2 1
R:R:F204 R:R:N417 14.5 1 Yes Yes 9 9 2 1
R:R:N417 R:R:Y205 3.49 1 Yes Yes 9 8 1 2
R:R:F409 R:R:W413 6.01 1 Yes Yes 9 9 2 1
R:R:F409 R:R:N445 7.25 1 Yes Yes 9 9 2 2
R:R:C442 R:R:W413 6.53 1 No Yes 9 9 1 1
R:R:N445 R:R:W413 7.91 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W413 6.77 1 Yes Yes 0 9 0 1
R:R:N417 R:R:Y416 4.65 1 Yes Yes 9 9 1 1
R:R:V420 R:R:Y416 8.83 1 No Yes 8 9 1 1
R:R:W435 R:R:Y416 3.86 1 Yes Yes 6 9 2 1
R:R:Y416 R:R:Y439 9.93 1 Yes Yes 9 7 1 1
R:R:C442 R:R:Y416 4.03 1 No Yes 9 9 1 1
L:L:?1 R:R:Y416 19.36 1 Yes Yes 0 9 0 1
L:L:?1 R:R:N417 6.35 1 Yes Yes 0 9 0 1
L:L:?1 R:R:V420 3.94 1 Yes No 0 8 0 1
R:R:W435 R:R:Y439 3.86 1 Yes Yes 6 7 2 1
R:R:Y439 R:R:Y443 2.98 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y439 6.97 1 Yes Yes 0 7 0 1
R:R:W440 R:R:Y443 2.89 1 Yes Yes 9 9 2 1
L:L:?1 R:R:C442 3.15 1 Yes No 0 9 0 1
L:L:?1 R:R:Y443 5.42 1 Yes Yes 0 9 0 1
L:L:?1 R:R:G203 2.26 1 Yes No 0 9 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.32
Average Nodes In Shell33.00
Average Hubs In Shell19.00
Average Links In Shell56.00
Average Links Mediated by Hubs In Shell53.00
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 Links14.50
Average Number Of Links With An Hub7.00
Average Interaction Strength7.96
Average Nodes In Shell31.00
Average Hubs In Shell16.50
Average Links In Shell50.50
Average Links Mediated by Hubs In Shell48.50

missing image


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 🔍)