Code8E2
NamePreladenant conjugate PSB-2113
Synonyms~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate
Identifier~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate
FormulaC38 H52 N10 O9
Molecular Weight792.881
SMILESCC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6
PubChem162677683
Formal Charge0
Total Atoms109
Total Chiral Atoms0
Total Bonds114
Total Aromatic Bonds25
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
7PX4 A Nucleotide Adenosine A2A Homo sapiens PSB-2113 - - 2.25 2022-03-02 10.1002/anie.202115545

A 2D representation of the interactions of 8E2 in 7PX4
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 16.88 1 Yes No 3 5 1 2
R:R:S67 R:R:Y271 3.82 1 No Yes 3 3 2 1
R:R:G69 R:R:L167 3.42 0 No No 4 4 2 1
R:R:T88 R:R:W246 10.92 0 No Yes 6 8 2 1
R:R:D170 R:R:L167 8.14 7 No No 4 4 2 1
R:R:F168 R:R:V172 14.42 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 31.34 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 5.41 1 Yes Yes 3 4 1 2
R:R:E169 R:R:T256 4.23 1 Yes No 3 4 1 2
R:R:E169 R:R:H264 9.85 1 Yes Yes 3 2 1 1
L:L:?1 R:R:E169 10.54 1 Yes Yes 0 3 0 1
R:R:M177 R:R:V172 3.04 1 Yes No 6 3 1 2
R:R:M174 R:R:N253 8.41 1 Yes No 4 5 2 1
R:R:M174 R:R:T256 3.01 1 Yes No 4 4 2 2
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 4.65 1 No Yes 5 6 2 2
L:L:?1 R:R:M177 4.63 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes No 6 5 1 2
R:R:F182 R:R:H250 27.15 0 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 8.3 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 12.03 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 8.46 1 Yes Yes 9 9 2 2
R:R:H250 R:R:W246 3.17 1 Yes Yes 6 8 1 1
R:R:S277 R:R:W246 14.83 0 No Yes 7 8 2 1
R:R:N280 R:R:W246 4.52 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W246 4.8 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 12.95 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 6.02 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 8.99 1 Yes No 0 5 0 1
R:R:H264 R:R:T256 12.32 1 Yes No 2 4 1 2
R:R:H264 R:R:M270 5.25 1 Yes No 2 4 1 1
L:L:?1 R:R:H264 20.45 1 Yes Yes 0 2 0 1
R:R:L267 R:R:Y271 4.69 0 No Yes 3 3 2 1
L:L:?1 R:R:M270 5.95 1 Yes No 0 4 0 1
R:R:I274 R:R:Y271 3.63 1 No Yes 4 3 1 1
L:L:?1 R:R:Y271 5.49 1 Yes Yes 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 6.01 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 4.18 1 Yes No 6 7 2 2
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
L:L:?1 R:R:L167 2.59 1 Yes No 0 4 0 1
L:L:?1 R:R:P2 0.77 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.27
Average Nodes In Shell34.00
Average Hubs In Shell14.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00
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 Strength9.27
Average Nodes In Shell34.00
Average Hubs In Shell14.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)