CodeVBF
Name3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
Synonyms
Identifier3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
FormulaC26 H24 N6 O2
Molecular Weight452.508
SMILESCc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)Cc4cccc(n4)C(C)(C)O)C#N
PubChem168451710
Formal Charge0
Total Atoms58
Total Chiral Atoms0
Total Bonds61
Total Aromatic Bonds18
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
8JWY A Nucleotide Adenosine A2A Homo Sapiens PubChem 168451710 - - 2.33 2023-08-16 10.1007/s11427-023-2459-8

A 2D representation of the interactions of VBF in 8JWY
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:E13 R:R:Y9 14.59 1 Yes Yes 6 5 2 1
R:R:I64 R:R:Y9 6.04 1 No Yes 6 5 2 1
R:R:Y271 R:R:Y9 9.93 1 No Yes 3 5 1 1
L:L:?1 R:R:Y9 6.56 1 Yes Yes 0 5 0 1
R:R:E13 R:R:I64 5.47 1 Yes No 6 6 2 2
R:R:E13 R:R:H278 13.54 1 Yes Yes 6 6 2 2
L:L:?1 R:R:I66 5.59 1 Yes No 0 4 0 1
L:L:?1 R:R:S67 5.88 1 Yes No 0 3 0 1
R:R:C82 R:R:L85 3.17 0 No Yes 5 4 2 1
R:R:L85 R:R:Y176 7.03 1 Yes Yes 4 6 1 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 1 1
R:R:L85 R:R:N181 4.12 1 Yes No 4 5 1 2
L:L:?1 R:R:L85 6.97 1 Yes Yes 0 4 0 1
R:R:T88 R:R:W246 14.55 1 No Yes 6 8 1 1
L:L:?1 R:R:T88 4.95 1 Yes No 0 6 0 1
R:R:F168 R:R:V172 15.73 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 29.97 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 5.41 0 No No 3 4 1 2
R:R:E169 R:R:H264 9.85 0 No No 3 2 1 2
L:L:?1 R:R:E169 3.71 1 Yes No 0 3 0 1
R:R:M174 R:R:N253 8.41 0 No No 4 5 2 1
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 5.81 1 No Yes 5 6 2 2
R:R:M177 R:R:N253 4.21 1 Yes No 6 5 1 1
L:L:?1 R:R:M177 6.32 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 0 Yes No 6 5 1 2
R:R:F182 R:R:H250 24.89 0 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 9.69 0 Yes No 6 7 1 2
R:R:F242 R:R:W246 10.02 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 8.46 1 Yes No 9 9 2 2
R:R:S277 R:R:W246 12.36 0 No Yes 7 8 2 1
R:R:N280 R:R:W246 3.39 1 No Yes 9 8 2 1
L:L:?1 R:R:W246 10.19 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
L:L:?1 R:R:L249 13.93 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 6.47 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 10.75 1 Yes No 0 5 0 1
L:L:?1 R:R:Y271 11.15 1 Yes No 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?1 R:R:I274 19.16 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 4.18 1 Yes No 6 7 2 2
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
R:R:I10 R:R:Y9 2.42 0 No Yes 6 5 2 1
R:R:L267 R:R:Y271 2.34 0 No No 3 3 2 1
R:R:C166 R:R:I66 1.64 0 No No 9 4 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.11
Average Nodes In Shell34.00
Average Hubs In Shell12.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell40.00
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 Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.11
Average Nodes In Shell34.00
Average Hubs In Shell12.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)