Code82F
NameN-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
Synonyms
Identifier~{N}-[2-[(2~{S})-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5~{H}-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
FormulaC27 H38 N6 O2
Molecular Weight478.63
SMILESCCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4
PubChem6604853
Formal Charge0
Total Atoms73
Total Chiral Atoms1
Total Bonds76
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
5ZKB A Amine Acetylcholine (muscarinic) M2 Homo sapiens AF-DX 384 - - 2.95 2018-11-21 10.1038/s41589-018-0152-y

A 2D representation of the interactions of 82F in 5ZKB
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:I72 R:R:S76 4.64 1 Yes Yes 8 8 2 2
R:R:I72 R:R:Y430 4.84 1 Yes Yes 8 9 2 1
R:R:S76 R:R:W99 7.41 1 Yes Yes 8 7 2 1
R:R:D103 R:R:S76 10.31 1 Yes Yes 9 8 1 2
R:R:S76 R:R:Y430 8.9 1 Yes Yes 8 9 2 1
R:R:M77 R:R:W427 8.14 1 Yes Yes 9 9 2 2
R:R:M77 R:R:Y430 4.79 1 Yes Yes 9 9 2 1
R:R:L79 R:R:W89 6.83 1 No Yes 7 9 2 2
R:R:L79 R:R:W99 18.22 1 No Yes 7 7 2 1
R:R:Y426 R:R:Y80 18.86 1 No Yes 7 8 1 2
R:R:W427 R:R:Y80 6.75 1 Yes Yes 9 8 2 2
R:R:W89 R:R:W99 6.56 1 Yes Yes 9 7 2 1
R:R:D103 R:R:W99 5.58 1 Yes Yes 9 7 1 1
L:L:?1 R:R:W99 5.78 1 Yes Yes 0 7 0 1
R:R:D103 R:R:Y430 6.9 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D103 14.55 1 Yes Yes 0 9 0 1
R:R:W155 R:R:Y104 15.43 1 Yes Yes 8 8 2 1
R:R:I159 R:R:Y104 4.84 1 No Yes 8 8 2 1
R:R:I178 R:R:Y104 6.04 1 Yes Yes 7 8 2 1
R:R:F181 R:R:Y104 10.32 1 Yes Yes 5 8 2 1
L:L:?1 R:R:Y104 23.15 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 3.71 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 12.71 1 Yes No 0 8 0 1
R:R:F396 R:R:R110 4.28 1 Yes Yes 9 9 2 2
R:R:R110 R:R:W400 4 1 Yes Yes 9 9 2 1
R:R:N432 R:R:R110 4.82 1 Yes Yes 9 9 2 2
R:R:F181 R:R:W155 4.01 1 Yes Yes 5 8 2 2
R:R:I159 R:R:I178 7.36 1 No Yes 8 7 2 2
R:R:F181 R:R:I178 11.3 1 Yes Yes 5 7 2 2
R:R:F181 R:R:T190 7.78 1 Yes No 5 9 2 1
L:L:?1 R:R:T190 4.16 1 Yes No 0 9 0 1
L:L:?1 R:R:A194 3.56 1 Yes No 0 8 0 1
R:R:F195 R:R:Y196 8.25 1 Yes Yes 9 8 1 2
R:R:F195 R:R:V199 7.87 1 Yes No 9 7 1 2
R:R:F195 R:R:F396 4.29 1 Yes Yes 9 9 1 2
R:R:F195 R:R:W400 4.01 1 Yes Yes 9 9 1 1
R:R:F195 R:R:N404 27.79 1 Yes No 9 7 1 1
L:L:?1 R:R:F195 4.81 1 Yes Yes 0 9 0 1
R:R:N404 R:R:Y196 3.49 1 No Yes 7 8 1 2
R:R:F396 R:R:W400 17.04 1 Yes Yes 9 9 2 1
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 10.24 1 Yes No 9 9 2 2
R:R:C429 R:R:W400 20.89 1 No Yes 8 9 1 1
R:R:N432 R:R:W400 7.91 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 7.71 1 Yes Yes 0 9 0 1
R:R:V407 R:R:Y403 6.31 0 No Yes 8 8 2 1
R:R:W422 R:R:Y403 3.86 1 Yes Yes 6 8 2 1
R:R:Y403 R:R:Y426 4.96 1 Yes No 8 7 1 1
L:L:?1 R:R:Y403 15.87 1 Yes Yes 0 8 0 1
L:L:?1 R:R:N404 8.52 1 Yes No 0 7 0 1
L:L:?1 R:R:Y426 13.23 1 Yes No 0 7 0 1
R:R:W427 R:R:Y430 3.86 1 Yes Yes 9 9 2 1
L:L:?1 R:R:C429 3.58 1 Yes No 0 8 0 1
L:L:?1 R:R:Y430 9.26 1 Yes Yes 0 9 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.76
Average Nodes In Shell33.00
Average Hubs In Shell22.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell54.00
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 Hub7.00
Average Interaction Strength9.76
Average Nodes In Shell33.00
Average Hubs In Shell22.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell54.00

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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 🔍)