Code6DV
NameN~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Synonyms
Identifier~{N}5-[2-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FormulaC20 H21 F2 N9 O
Molecular Weight441.437
SMILESc1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F
PubChem44394716
Formal Charge0
Total Atoms53
Total Chiral Atoms0
Total Bonds57
Total Aromatic Bonds21
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
5IUB A Nucleotide Adenosine A2A Homo sapiens Q27456344 Na - 2.1 2016-06-29 10.1021/acs.jmedchem.6b00653

A 2D representation of the interactions of 6DV in 5IUB
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:S67 R:R:Y9 5.09 1 No No 3 5 2 2
R:R:Y271 R:R:Y9 18.86 1 Yes No 3 5 1 2
R:R:S67 R:R:Y271 3.82 1 No Yes 3 3 2 1
R:R:F168 R:R:V172 13.11 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 1 Yes No 4 6 1 1
L:L:?2 R:R:F168 32.74 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 6.77 1 No No 3 4 1 2
R:R:E169 R:R:H264 11.08 1 No Yes 3 2 1 1
L:L:?2 R:R:E169 11.87 1 Yes No 0 3 0 1
R:R:M174 R:R:N253 7.01 0 No No 4 5 2 1
R:R:M177 R:R:Y176 3.59 1 No Yes 6 6 1 2
R:R:N181 R:R:Y176 8.14 1 No Yes 5 6 2 2
L:L:?2 R:R:M177 5.22 1 Yes No 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 5 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 8.3 0 Yes No 6 7 1 2
L:L:?2 R:R:L249 16.05 1 Yes No 0 5 0 1
L:L:?2 R:R:H250 6.1 1 Yes Yes 0 6 0 1
L:L:?2 R:R:N253 10.13 1 Yes No 0 5 0 1
R:R:H264 R:R:T256 8.21 1 Yes No 2 4 1 2
R:R:H264 R:R:M270 6.57 1 Yes No 2 4 1 1
L:L:?2 R:R:H264 27.11 1 Yes Yes 0 2 0 1
R:R:L267 R:R:Y271 4.69 0 No Yes 3 3 2 1
L:L:?2 R:R:M270 8.2 1 Yes No 0 4 0 1
L:L:?2 R:R:Y271 4.33 1 Yes Yes 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?2 R:R:I274 4.51 1 Yes No 0 4 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
R:R:F168 R:R:I66 2.51 1 Yes No 4 4 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength12.63
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell26.00
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 Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength12.63
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell26.00

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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 🔍)