CodeVCF
Name2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SynonymsVUF-6884
Identifier2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
FormulaC18 H18 Cl N3 O
Molecular Weight327.808
SMILESCN1CCN(CC1)C2=Nc3ccc(cc3Oc4c2cccc4)Cl
PubChem11846300
Formal Charge0
Total Atoms41
Total Chiral Atoms0
Total Bonds44
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
8JXW A Amine Histamine H4 Homo Sapiens VUF6884 - Gi1/Beta1/Gamma2 3.01 2024-03-20 10.1038/s41467-024-46840-5

A 2D representation of the interactions of VCF in 8JXW
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:V64 R:R:W348 2.45 0 No Yes 8 8 2 1
R:R:D94 R:R:S68 7.36 4 No No 8 8 1 2
R:R:F344 R:R:Y72 6.19 4 Yes Yes 6 7 1 2
R:R:D94 R:R:W348 10.05 4 No Yes 8 8 1 1
L:L:?1 R:R:D94 4.56 4 Yes No 0 8 0 1
R:R:N147 R:R:Y95 15.12 4 Yes Yes 8 8 1 1
R:R:I151 R:R:Y95 6.04 0 No Yes 7 8 2 1
R:R:P166 R:R:Y95 6.95 4 Yes Yes 7 8 2 1
R:R:F168 R:R:Y95 2.06 4 Yes Yes 6 8 2 1
R:R:F169 R:R:Y95 2.06 4 Yes Yes 6 8 1 1
L:L:?1 R:R:Y95 18.91 4 Yes Yes 0 8 0 1
R:R:C98 R:R:W316 2.61 4 No Yes 8 9 1 2
R:R:C98 R:R:W348 2.61 4 No Yes 8 8 1 1
L:L:?1 R:R:C98 2.13 4 Yes No 0 8 0 1
R:R:T99 R:R:Y103 3.75 4 Yes No 8 7 1 2
R:R:A143 R:R:T99 3.36 0 No Yes 8 8 2 1
R:R:T99 R:R:V146 6.35 4 Yes Yes 8 7 1 1
R:R:N147 R:R:T99 4.39 4 Yes Yes 8 8 1 1
L:L:?1 R:R:T99 4.95 4 Yes Yes 0 8 0 1
R:R:V146 R:R:Y103 3.79 4 Yes No 7 7 1 2
R:R:N147 R:R:V146 8.87 4 Yes Yes 8 7 1 1
L:L:?1 R:R:V146 3 4 Yes Yes 0 7 0 1
R:R:G148 R:R:N147 1.7 0 Yes Yes 5 8 2 1
L:L:?1 R:R:N147 9.23 4 Yes Yes 0 8 0 1
R:R:F168 R:R:P166 11.56 4 Yes Yes 6 7 2 2
R:R:F168 R:R:F169 5.36 4 Yes Yes 6 6 2 1
R:R:F168 R:R:I174 7.54 4 Yes No 6 8 2 2
R:R:F169 R:R:L175 6.09 4 Yes No 6 7 1 2
R:R:F169 R:R:T323 2.59 4 Yes Yes 6 7 1 2
R:R:F169 R:R:Y340 3.09 4 Yes Yes 6 5 1 2
L:L:?1 R:R:F169 4.09 4 Yes Yes 0 6 0 1
R:R:I174 R:R:T178 1.52 0 No No 8 8 2 1
R:R:L175 R:R:T323 2.95 4 No Yes 7 7 2 2
L:L:?1 R:R:T178 3.96 4 Yes No 0 8 0 1
R:R:S179 R:R:S320 4.89 4 No No 8 8 2 2
R:R:E182 R:R:F183 4.66 4 Yes Yes 8 9 1 2
R:R:E182 R:R:W316 7.63 4 Yes Yes 8 9 1 2
L:L:?1 R:R:E182 21.37 4 Yes Yes 0 8 0 1
R:R:F183 R:R:W316 2 4 Yes Yes 9 9 2 2
R:R:Q347 R:R:W316 12.05 4 No Yes 8 9 1 2
R:R:T323 R:R:Y319 8.74 4 Yes Yes 7 7 2 1
R:R:Y319 R:R:Y340 7.94 4 Yes Yes 7 5 1 2
R:R:A343 R:R:Y319 4 0 No Yes 5 7 2 1
R:R:F344 R:R:Y319 10.32 4 Yes Yes 6 7 1 1
R:R:Q347 R:R:Y319 3.38 4 No Yes 8 7 1 1
L:L:?1 R:R:Y319 14.97 4 Yes Yes 0 7 0 1
R:R:T323 R:R:Y340 4.99 4 Yes Yes 7 5 2 2
R:R:F344 R:R:W348 5.01 4 Yes Yes 6 8 1 1
L:L:?1 R:R:F344 13.91 4 Yes Yes 0 6 0 1
R:R:W345 R:R:W348 9.37 0 No Yes 8 8 2 1
L:L:?1 R:R:Q347 14.31 4 Yes No 0 8 0 1
L:L:?1 R:R:W348 10.71 4 Yes Yes 0 8 0 1
R:R:E182 R:R:S179 1.44 4 Yes No 8 8 1 2
R:R:E182 R:R:S320 1.44 4 Yes No 8 8 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength9.70
Average Nodes In Shell33.00
Average Hubs In Shell18.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell51.00
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 Hub9.00
Average Interaction Strength9.70
Average Nodes In Shell33.00
Average Hubs In Shell18.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell51.00

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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 🔍)