CodeUKA
NameUK-432097
SynonymsUK-432097
Identifier6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
FormulaC40 H47 N11 O6
Molecular Weight777.871
SMILESCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O
PubChem9833519
Formal Charge0
Total Atoms104
Total Chiral Atoms4
Total Bonds110
Total Aromatic Bonds28
Networks4
missing image

This ligand is also present in the following 4 networks:

Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3QAK A Nucleotide Adenosine A2A Homo sapiens UK-432097 - - 2.71 2011-03-09 10.1126/science.1202793

A 2D representation of the interactions of UKA in 3QAK
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 10.1 1 Yes Yes 6 5 2 2
R:R:S67 R:R:Y9 3.82 1 No Yes 3 5 2 2
R:R:Y271 R:R:Y9 11.91 1 Yes Yes 3 5 1 2
R:R:I274 R:R:Y9 6.04 1 Yes Yes 4 5 1 2
R:R:E13 R:R:I60 9.56 1 Yes Yes 6 6 2 2
R:R:E13 R:R:H278 11.08 1 Yes Yes 6 6 2 1
R:R:H278 R:R:I60 6.63 1 Yes Yes 6 6 1 2
R:R:A63 R:R:H278 2.93 0 No Yes 5 6 2 1
R:R:I66 R:R:V84 3.07 0 No No 4 6 2 1
R:R:F168 R:R:I66 5.02 1 Yes No 4 4 1 2
R:R:S67 R:R:Y271 2.54 1 No Yes 3 3 2 1
R:R:G69 R:R:L167 3.42 0 No Yes 4 4 2 1
L:L:?1 R:R:V84 3.77 1 Yes No 0 6 0 1
R:R:F168 R:R:L85 4.87 1 Yes No 4 4 1 1
R:R:L85 R:R:M177 2.83 1 No Yes 4 6 1 1
L:L:?1 R:R:L85 3.5 1 Yes No 0 4 0 1
R:R:T88 R:R:W246 3.64 1 No Yes 6 8 1 1
L:L:?1 R:R:T88 6.71 1 Yes No 0 6 0 1
R:R:F242 R:R:I92 8.79 1 Yes No 9 7 2 2
R:R:I92 R:R:W246 9.4 1 No Yes 7 8 2 1
R:R:E169 R:R:L167 7.95 1 No Yes 3 4 1 1
R:R:D170 R:R:L167 10.86 1 No Yes 4 4 2 1
L:L:?1 R:R:L167 4.9 1 Yes Yes 0 4 0 1
R:R:F168 R:R:V172 10.49 1 Yes Yes 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 36.97 1 Yes Yes 0 4 0 1
R:R:D170 R:R:E169 3.9 1 No No 4 3 2 1
L:L:?1 R:R:E169 19.44 1 Yes No 0 3 0 1
R:R:V172 R:R:Y176 2.52 1 Yes Yes 3 6 2 2
R:R:M177 R:R:V172 3.04 1 Yes Yes 6 3 1 2
R:R:M174 R:R:N253 7.01 0 No Yes 4 5 2 1
R:R:M177 R:R:Y176 5.99 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 11.63 1 Yes Yes 5 6 2 2
R:R:M177 R:R:N181 7.01 1 Yes Yes 6 5 1 2
R:R:M177 R:R:N253 2.8 1 Yes Yes 6 5 1 1
L:L:?1 R:R:M177 2.86 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes Yes 6 5 1 2
R:R:F182 R:R:V186 3.93 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 13.58 1 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 4.15 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 11.02 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 7.25 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 7.41 1 Yes Yes 7 8 1 1
R:R:N280 R:R:W246 5.65 1 Yes Yes 9 8 2 1
R:R:S281 R:R:W246 6.18 0 No Yes 9 8 2 1
L:L:?1 R:R:W246 9.8 1 Yes Yes 0 8 0 1
R:R:H250 R:R:L249 2.57 1 Yes Yes 6 5 1 1
R:R:A273 R:R:L249 3.15 0 No Yes 6 5 2 1
R:R:I274 R:R:L249 2.85 1 Yes Yes 4 5 1 1
R:R:L249 R:R:S277 3 1 Yes Yes 5 7 1 1
L:L:?1 R:R:L249 8.4 1 Yes Yes 0 5 0 1
R:R:H250 R:R:N253 2.55 1 Yes Yes 6 5 1 1
L:L:?1 R:R:H250 3.9 1 Yes Yes 0 6 0 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
L:L:?1 R:R:N253 9.03 1 Yes Yes 0 5 0 1
L:L:?1 R:R:T256 5.22 1 Yes No 0 4 0 1
L:L:?1 R:R:H264 6.5 1 Yes No 0 2 0 1
R:R:A265 R:R:M270 3.22 0 No No 4 4 2 1
L:L:?1 R:R:M270 12.16 1 Yes No 0 4 0 1
L:L:?1 R:R:Y271 10.08 1 Yes Yes 0 3 0 1
R:R:I274 R:R:S277 3.1 1 Yes Yes 4 7 1 1
R:R:H278 R:R:I274 3.98 1 Yes Yes 6 4 1 1
L:L:?1 R:R:I274 10.11 1 Yes Yes 0 4 0 1
R:R:H278 R:R:S277 9.76 1 Yes Yes 6 7 1 1
L:L:?1 R:R:S277 3.8 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H278 5.85 1 Yes Yes 0 6 0 1
R:R:L267 R:R:Y271 2.34 0 No Yes 3 3 2 1
StatisticsValue
Average Number Of Links18.00
Average Number Of Links With An Hub11.00
Average Interaction Strength9.06
Average Nodes In Shell41.00
Average Hubs In Shell21.00
Average Links In Shell68.00
Average Links Mediated by Hubs In Shell64.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5WF5 A Nucleotide Adenosine A2A Homo sapiens UK-432097 - - 2.6 2018-02-21 10.1016/j.str.2017.12.013

A 2D representation of the interactions of UKA in 5WF5
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 12.35 1 Yes Yes 6 5 2 2
R:R:S67 R:R:Y9 3.82 1 No Yes 3 5 2 2
R:R:Y271 R:R:Y9 14.89 1 Yes Yes 3 5 1 2
R:R:I274 R:R:Y9 6.04 1 Yes Yes 4 5 1 2
R:R:E13 R:R:I60 4.1 1 Yes Yes 6 6 2 2
R:R:E13 R:R:H278 12.31 1 Yes Yes 6 6 2 1
R:R:H278 R:R:I60 6.63 1 Yes Yes 6 6 1 2
R:R:A63 R:R:H278 2.93 0 No Yes 5 6 2 1
R:R:F168 R:R:I66 5.02 1 Yes No 4 4 1 2
R:R:S67 R:R:Y271 5.09 1 No Yes 3 3 2 1
R:R:G69 R:R:L167 3.42 0 No Yes 4 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
L:L:?1 R:R:V84 3.77 1 Yes No 0 6 0 1
R:R:F168 R:R:L85 7.31 1 Yes No 4 4 1 1
R:R:L85 R:R:M177 2.83 1 No Yes 4 6 1 2
L:L:?1 R:R:L85 4.2 1 Yes No 0 4 0 1
R:R:T88 R:R:W246 4.85 1 No Yes 6 8 1 1
L:L:?1 R:R:T88 7.46 1 Yes No 0 6 0 1
R:R:F93 R:R:Q89 3.51 1 Yes Yes 5 5 2 1
R:R:Q89 R:R:S132 2.89 1 Yes No 5 7 1 2
R:R:N181 R:R:Q89 9.24 1 No Yes 5 5 2 1
R:R:C185 R:R:Q89 6.1 1 Yes Yes 5 5 2 1
L:L:?1 R:R:Q89 4.04 1 Yes Yes 0 5 0 1
R:R:F242 R:R:I92 8.79 1 Yes No 9 7 2 2
R:R:I92 R:R:W246 7.05 1 No Yes 7 8 2 1
R:R:C185 R:R:F93 4.19 1 Yes Yes 5 5 2 2
R:R:E169 R:R:L167 6.63 1 No Yes 3 4 1 1
R:R:D170 R:R:L167 10.86 1 No Yes 4 4 2 1
L:L:?1 R:R:L167 3.5 1 Yes Yes 0 4 0 1
R:R:F168 R:R:V172 11.8 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 1 Yes Yes 4 6 1 2
L:L:?1 R:R:F168 34.51 1 Yes Yes 0 4 0 1
R:R:D170 R:R:E169 3.9 1 No No 4 3 2 1
L:L:?1 R:R:E169 15.42 1 Yes No 0 3 0 1
R:R:M177 R:R:V172 3.04 1 Yes No 6 3 2 2
R:R:M174 R:R:N253 8.41 1 Yes No 4 5 1 1
R:R:M174 R:R:T256 4.52 1 Yes No 4 4 1 1
R:R:F257 R:R:M174 4.98 1 Yes Yes 3 4 2 1
L:L:?1 R:R:M174 2.86 1 Yes Yes 0 4 0 1
R:R:M177 R:R:N181 8.41 1 Yes No 6 5 2 2
R:R:M177 R:R:N253 2.8 1 Yes No 6 5 2 1
R:R:F182 R:R:V186 3.93 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 10.18 1 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 5.54 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 9.02 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 4.83 1 Yes Yes 9 9 2 2
R:R:H250 R:R:W246 4.23 1 Yes Yes 6 8 1 1
R:R:S277 R:R:W246 7.41 1 Yes Yes 7 8 1 1
R:R:N280 R:R:W246 10.17 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W246 10.37 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No Yes 6 5 2 1
R:R:I274 R:R:L249 2.85 1 Yes Yes 4 5 1 1
R:R:L249 R:R:S277 3 1 Yes Yes 5 7 1 1
L:L:?1 R:R:L249 11.2 1 Yes Yes 0 5 0 1
L:L:?1 R:R:H250 4.55 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 9.03 1 Yes No 0 5 0 1
L:L:?1 R:R:T256 6.71 1 Yes No 0 4 0 1
L:L:?1 R:R:H264 9.11 1 Yes No 0 2 0 1
R:R:A265 R:R:M270 3.22 0 No No 4 4 2 1
L:L:?1 R:R:M270 8.58 1 Yes No 0 4 0 1
L:L:?1 R:R:Y271 7.71 1 Yes Yes 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes Yes 6 4 1 1
L:L:?1 R:R:I274 8.67 1 Yes Yes 0 4 0 1
R:R:H278 R:R:S277 6.97 1 Yes Yes 6 7 1 1
L:L:?1 R:R:S277 3.8 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H278 5.2 1 Yes Yes 0 6 0 1
R:R:L267 R:R:Y271 2.34 0 No Yes 3 3 2 1
StatisticsValue
Average Number Of Links19.00
Average Number Of Links With An Hub11.00
Average Interaction Strength8.46
Average Nodes In Shell44.00
Average Hubs In Shell22.00
Average Links In Shell67.00
Average Links Mediated by Hubs In Shell65.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5WF6 A Nucleotide Adenosine A2A Homo sapiens UK-432097 - - 2.9 2018-02-21 10.1016/j.str.2017.12.013

A 2D representation of the interactions of UKA in 5WF6
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 13.47 1 Yes No 6 5 2 2
R:R:Y271 R:R:Y9 13.9 0 No No 3 5 1 2
R:R:E13 R:R:I60 6.83 1 Yes Yes 6 6 2 2
R:R:E13 R:R:H278 7.39 1 Yes Yes 6 6 2 1
R:R:H278 R:R:I60 5.3 1 Yes Yes 6 6 1 2
R:R:A63 R:R:H278 2.93 0 No Yes 5 6 2 1
L:L:?1 R:R:T88 6.71 1 Yes No 0 6 0 1
R:R:N181 R:R:Q89 5.28 1 Yes No 5 5 1 2
R:R:F242 R:R:I92 5.02 1 Yes No 9 7 2 2
R:R:I92 R:R:W246 5.87 1 No Yes 7 8 2 1
R:R:E169 R:R:L167 11.93 1 No Yes 3 4 1 1
R:R:D170 R:R:L167 9.5 1 No Yes 4 4 2 1
L:L:?1 R:R:L167 5.6 1 Yes Yes 0 4 0 1
R:R:F168 R:R:V172 11.8 1 No Yes 4 3 1 2
R:R:F168 R:R:M177 4.98 1 No Yes 4 6 1 2
L:L:?1 R:R:F168 35.74 1 Yes No 0 4 0 1
R:R:D170 R:R:E169 3.9 1 No No 4 3 2 1
L:L:?1 R:R:E169 20.11 1 Yes No 0 3 0 1
R:R:M177 R:R:V172 3.04 1 Yes Yes 6 3 2 2
R:R:M174 R:R:N253 5.61 8 No No 4 5 2 1
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 2 2
R:R:N181 R:R:Y176 5.81 1 Yes Yes 5 6 1 2
R:R:M177 R:R:N181 8.41 1 Yes Yes 6 5 2 1
L:L:?1 R:R:N181 3.47 1 Yes Yes 0 5 0 1
R:R:F182 R:R:H250 6.79 0 No Yes 5 6 2 1
R:R:H250 R:R:V186 6.92 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 11.02 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 4.83 1 Yes Yes 9 9 2 2
R:R:H250 R:R:W246 6.35 1 Yes Yes 6 8 1 1
R:R:S277 R:R:W246 7.41 1 Yes Yes 7 8 1 1
R:R:N280 R:R:W246 6.78 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W246 9.22 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No Yes 6 5 2 1
R:R:I274 R:R:L249 7.14 1 No Yes 4 5 1 1
R:R:L249 R:R:S277 3 1 Yes Yes 5 7 1 1
L:L:?1 R:R:L249 11.2 1 Yes Yes 0 5 0 1
L:L:?1 R:R:H250 3.25 1 Yes Yes 0 6 0 1
R:R:I252 R:R:M270 5.83 0 No No 5 4 2 1
L:L:?1 R:R:N253 10.42 1 Yes No 0 5 0 1
L:L:?1 R:R:T256 5.22 1 Yes No 0 4 0 1
L:L:?1 R:R:H264 7.16 1 Yes No 0 2 0 1
L:L:?1 R:R:M270 5.01 1 Yes No 0 4 0 1
L:L:?1 R:R:Y271 7.12 1 Yes No 0 3 0 1
L:L:?1 R:R:I274 12.28 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 6.97 1 Yes Yes 6 7 1 1
L:L:?1 R:R:S277 4.56 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H278 6.5 1 Yes Yes 0 6 0 1
R:R:L267 R:R:Y271 2.34 0 No No 3 3 2 1
R:R:G69 R:R:L167 1.71 0 No Yes 4 4 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.60
Average Nodes In Shell36.00
Average Hubs In Shell15.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell44.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7EZC A Nucleotide Adenosine A2A Homo sapiens UKA - - 3.8 2022-04-13 10.1107/S2052252522001907

A 2D representation of the interactions of UKA in 7EZC
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 8.98 0 Yes No 6 5 2 2
R:R:S67 R:R:Y9 10.17 1 No No 3 5 2 2
R:R:Y271 R:R:Y9 13.9 1 Yes No 3 5 1 2
R:R:E13 R:R:H278 11.08 0 Yes Yes 6 6 2 1
R:R:F168 R:R:I66 5.02 1 Yes No 4 4 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 Yes 4 4 2 1
R:R:F168 R:R:L85 6.09 1 Yes No 4 4 1 1
R:R:L85 R:R:M177 4.24 1 No Yes 4 6 1 2
L:L:?1 R:R:L85 4.2 1 Yes No 0 4 0 1
R:R:T88 R:R:W246 6.06 1 No Yes 6 8 1 1
L:L:?1 R:R:T88 8.95 1 Yes No 0 6 0 1
R:R:F242 R:R:N92 10.87 1 Yes No 9 7 2 2
R:R:N92 R:R:W246 15.82 1 No Yes 7 8 2 1
R:R:E169 R:R:L167 5.3 1 No Yes 3 4 1 1
R:R:D170 R:R:L167 8.14 0 No Yes 4 4 2 1
L:L:?1 R:R:L167 5.6 1 Yes Yes 0 4 0 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 Yes 4 6 1 2
L:L:?1 R:R:F168 35.74 1 Yes Yes 0 4 0 1
L:L:?1 R:R:E169 22.79 1 Yes No 0 3 0 1
R:R:M174 R:R:N253 7.01 0 No No 4 5 2 1
R:R:H250 R:R:M177 3.94 1 Yes Yes 6 6 1 2
R:R:M177 R:R:N253 5.61 1 Yes No 6 5 2 1
R:R:F182 R:R:V186 5.24 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 12.44 1 Yes Yes 5 6 2 1
R:R:V186 R:R:W246 6.13 1 No Yes 7 8 2 1
R:R:H250 R:R:V186 6.92 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 13.03 1 Yes Yes 9 8 2 1
R:R:H250 R:R:W246 4.23 1 Yes Yes 6 8 1 1
R:R:S277 R:R:W246 8.65 0 No Yes 7 8 2 1
R:R:S281 R:R:W246 3.71 0 No Yes 9 8 2 1
L:L:?1 R:R:W246 10.37 1 Yes Yes 0 8 0 1
R:R:H250 R:R:L249 6.43 1 Yes No 6 5 1 1
R:R:L249 R:R:S277 9.01 1 No No 5 7 1 2
L:L:?1 R:R:L249 11.9 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 3.9 1 Yes Yes 0 6 0 1
R:R:I252 R:R:M270 4.37 0 No No 5 4 2 1
L:L:?1 R:R:N253 8.34 1 Yes No 0 5 0 1
L:L:?1 R:R:T256 5.97 1 Yes No 0 4 0 1
L:L:?1 R:R:H264 5.85 1 Yes No 0 2 0 1
L:L:?1 R:R:M270 11.44 1 Yes No 0 4 0 1
L:L:?1 R:R:Y271 11.27 1 Yes Yes 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 1 1
L:L:?1 R:R:I274 10.11 1 Yes No 0 4 0 1
L:L:?1 R:R:H278 5.2 1 Yes Yes 0 6 0 1
R:R:A63 R:R:H278 2.93 0 No Yes 5 6 2 1
R:R:L267 R:R:Y271 2.34 0 No Yes 3 3 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.78
Average Nodes In Shell34.00
Average Hubs In Shell11.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell44.00

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 Links17.00
Average Number Of Links With An Hub8.75
Average Interaction Strength9.47
Average Nodes In Shell38.75
Average Hubs In Shell17.25
Average Links In Shell58.00
Average Links Mediated by Hubs In Shell54.25

missing image


Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)