CodeNGI
Name2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE
Synonyms
Identifier3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
FormulaC23 H29 N7 O6
Molecular Weight499.52
SMILESCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O
PubChem3086599
Formal Charge0
Total Atoms65
Total Chiral Atoms4
Total Bonds68
Total Aromatic Bonds16
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
4UG2 A Nucleotide Adenosine A2A Homo sapiens CGS21680 - - 2.6 2015-04-08 10.1124/mol.114.097360

A 2D representation of the interactions of NGI in 4UG2
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 6.36 0 No 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 5.47 1 Yes Yes 6 6 2 2
R:R:E13 R:R:I274 4.1 1 Yes Yes 6 4 2 1
R:R:E13 R:R:H278 12.31 1 Yes Yes 6 6 2 1
R:R:H278 R:R:I60 11.93 1 Yes Yes 6 6 1 2
R:R:A63 R:R:V84 3.39 0 No No 5 6 2 1
R:R:F168 R:R:I66 3.77 1 Yes No 4 4 1 2
L:L:?2 R:R:S67 7.01 1 Yes No 0 3 0 1
R:R:T88 R:R:V84 3.17 1 No No 6 6 1 1
L:L:?2 R:R:V84 4.35 1 Yes No 0 6 0 1
R:R:F168 R:R:L85 3.65 1 Yes Yes 4 4 1 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 1 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 1 2
R:R:L85 R:R:N181 6.87 1 Yes Yes 4 5 1 1
L:L:?2 R:R:L85 5.66 1 Yes Yes 0 4 0 1
R:R:T88 R:R:W246 4.85 1 No Yes 6 8 1 1
L:L:?2 R:R:T88 8.6 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: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 2
L:L:?2 R:R:F168 36.97 1 Yes Yes 0 4 0 1
R:R:E169 R:R:H264 8.62 1 No Yes 3 2 1 1
R:R:E169 R:R:M270 4.06 1 No Yes 3 4 1 1
L:L:?2 R:R:E169 13.15 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 Yes Yes 6 6 2 2
R:R:N181 R:R:Y176 10.47 1 Yes Yes 5 6 1 2
R:R:M177 R:R:N181 8.41 1 Yes Yes 6 5 2 1
R:R:C185 R:R:N181 6.3 0 No Yes 5 5 2 1
R:R:H250 R:R:N181 5.1 1 Yes Yes 6 5 1 1
L:L:?2 R:R:N181 4.81 1 Yes Yes 0 5 0 1
R:R:F182 R:R:V186 5.24 1 No No 5 7 2 2
R:R:F182 R:R:H250 14.71 1 No Yes 5 6 2 1
R:R:V186 R:R:W246 3.68 1 No Yes 7 8 2 1
R:R:H250 R:R:V186 9.69 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 4.83 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 No Yes 7 8 1 1
R:R:N280 R:R:W246 11.3 1 Yes Yes 9 8 2 1
L:L:?2 R:R:W246 9.97 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
L:L:?2 R:R:L249 12.93 1 Yes No 0 5 0 1
L:L:?2 R:R:H250 3.75 1 Yes Yes 0 6 0 1
L:L:?2 R:R:N253 8.02 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 Yes 2 4 1 1
L:L:?2 R:R:H264 12.76 1 Yes Yes 0 2 0 1
L:L:?2 R:R:M270 9.08 1 Yes Yes 0 4 0 1
R:R:H278 R:R:I274 3.98 1 Yes Yes 6 4 1 1
L:L:?2 R:R:I274 8.33 1 Yes Yes 0 4 0 1
R:R:H278 R:R:S277 4.18 1 Yes No 6 7 1 1
L:L:?2 R:R:S277 3.51 1 Yes No 0 7 0 1
L:L:?2 R:R:H278 6 1 Yes Yes 0 6 0 1
R:R:I252 R:R:M270 2.92 0 No Yes 5 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub9.00
Average Interaction Strength9.68
Average Nodes In Shell36.00
Average Hubs In Shell17.00
Average Links In Shell59.00
Average Links Mediated by Hubs In Shell54.00
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
4UHR A Nucleotide Adenosine A2A Homo sapiens CGS21680 - - 2.6 2015-04-08 10.1124/mol.114.097360

A 2D representation of the interactions of NGI in 4UHR
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 2
R:R:I274 R:R:Y9 3.63 1 No 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 14.77 1 Yes Yes 6 6 2 1
R:R:H278 R:R:I60 10.61 1 Yes Yes 6 6 1 2
R:R:A63 R:R:V84 3.39 0 No No 5 6 2 1
R:R:F168 R:R:I66 3.77 1 Yes No 4 4 1 2
L:L:?1 R:R:V84 4.35 1 Yes No 0 6 0 1
R:R:F168 R:R:L85 6.09 1 Yes Yes 4 4 1 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 1 2
R:R:L85 R:R:N181 4.12 1 Yes Yes 4 5 1 1
L:L:?1 R:R:L85 4.85 1 Yes Yes 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 11.19 1 Yes No 0 6 0 1
R:R:F242 R:R:I92 6.28 1 Yes No 9 7 2 2
R:R:I92 R:R:W246 9.4 1 No Yes 7 8 2 1
R:R:F168 R:R:V172 13.11 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 1 Yes No 4 6 1 2
L:L:?1 R:R:F168 35.55 1 Yes Yes 0 4 0 1
R:R:E169 R:R:H264 7.39 0 No No 3 2 1 2
L:L:?1 R:R:E169 10.83 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 2 2
R:R:N181 R:R:Y176 10.47 1 Yes Yes 5 6 1 2
R:R:M177 R:R:N181 8.41 1 No Yes 6 5 2 1
R:R:C185 R:R:N181 4.72 0 No Yes 5 5 2 1
R:R:H250 R:R:N181 3.83 1 Yes Yes 6 5 1 1
L:L:?1 R:R:N181 4.81 1 Yes Yes 0 5 0 1
R:R:F182 R:R:V186 3.93 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 11.31 1 Yes Yes 5 6 2 1
R:R:V186 R:R:W246 3.68 1 No Yes 7 8 2 1
R:R:H250 R:R:V186 9.69 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 6.04 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 9.88 1 No 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 11.97 1 Yes Yes 0 8 0 1
R:R:H250 R:R:L249 3.86 1 Yes No 6 5 1 1
L:L:?1 R:R:L249 12.12 1 Yes No 0 5 0 1
R:R:H250 R:R:N253 3.83 1 Yes No 6 5 1 1
L:L:?1 R:R:H250 4.5 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 8.02 1 Yes No 0 5 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 1 1
L:L:?1 R:R:I274 9.17 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 8.37 1 Yes No 6 7 1 1
L:L:?1 R:R:S277 5.26 1 Yes No 0 7 0 1
L:L:?1 R:R:H278 6.75 1 Yes Yes 0 6 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:E169 R:R:M270 2.71 0 No No 3 4 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.95
Average Nodes In Shell32.00
Average Hubs In Shell14.00
Average Links In Shell50.00
Average Links Mediated by Hubs In Shell45.00
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 Links14.50
Average Number Of Links With An Hub7.50
Average Interaction Strength9.82
Average Nodes In Shell34.00
Average Hubs In Shell15.50
Average Links In Shell54.50
Average Links Mediated by Hubs In Shell49.50

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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 🔍)