CodeLJX
Name(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
Synonyms
Identifier(2~{R},3~{R},4~{R})-2-(6-azanyl-2-hex-1-ynyl-8-thiophen-2-yl-purin-9-yl)oxolane-3,4-diol
FormulaC19 H21 N5 O3 S
Molecular Weight399.467
SMILESCCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N
PubChem164885960
Formal Charge0
Total Atoms49
Total Chiral Atoms3
Total Bonds52
Total Aromatic Bonds15
Networks2
 missing image

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
8CU6 A Nucleotide Adenosine A2A Homo sapiens LJ-4517 - - 2.8 2022-08-31 10.1021/acs.jmedchem.2c00462

A 2D representation of the interactions of LJX in 8CU6
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:I274 R:R:Y9 3.63 0 No Yes 4 5 1 2
R:R:A59 R:R:V84 3.39 0 No No 6 6 2 1
R:R:I66 R:R:I80 4.42 1 No Yes 4 6 1 2
R:R:C166 R:R:I66 3.27 1 Yes No 9 4 2 1
L:L:?1 R:R:I66 6.55 1 Yes No 0 4 0 1
R:R:C166 R:R:I80 3.27 1 Yes Yes 9 6 2 2
R:R:L85 R:R:V84 2.98 1 Yes No 4 6 2 1
L:L:?1 R:R:V84 5.13 1 Yes No 0 6 0 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 2 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 2 1
R:R:L85 R:R:N181 8.24 1 Yes Yes 4 5 2 2
R:R:F168 R:R:V172 7.87 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 37.73 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 6.77 1 Yes No 3 4 1 2
R:R:E169 R:R:T256 5.64 1 Yes No 3 4 1 2
R:R:E169 R:R:H264 11.08 1 Yes No 3 2 1 2
L:L:?1 R:R:E169 5.32 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 7.01 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 Yes Yes 5 6 2 2
R:R:M177 R:R:N181 5.61 1 Yes Yes 6 5 1 2
R:R:M177 R:R:N253 4.21 1 Yes No 6 5 1 1
L:L:?1 R:R:M177 4.87 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 26.02 1 Yes 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 16.04 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 7.25 1 Yes No 9 9 2 2
R:R:S277 R:R:W246 13.59 0 No Yes 7 8 2 1
R:R:N280 R:R:W246 4.52 1 No Yes 9 8 2 1
L:L:?1 R:R:W246 6.53 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:L249 R:R:S277 3 0 No No 5 7 1 2
L:L:?1 R:R:L249 15.88 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.9 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 9.45 1 Yes No 0 5 0 1
R:R:H264 R:R:T256 12.32 1 No No 2 4 2 2
R:R:H264 R:R:M270 5.25 1 No No 2 4 2 1
L:L:?1 R:R:M270 4.87 1 Yes No 0 4 0 1
R:R:H278 R:R:I274 3.98 3 Yes No 6 4 2 1
L:L:?1 R:R:I274 14.74 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 4.18 3 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
R:R:A88 R:R:W246 2.59 0 No Yes 6 8 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.63
Average Nodes In Shell33.00
Average Hubs In Shell15.00
Average Links In Shell48.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8CU7 A Nucleotide Adenosine A2A Homo sapiens LJ-4517 Na - 2.05 2022-08-31 10.1021/acs.jmedchem.2c00462

A 2D representation of the interactions of LJX in 8CU7
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 16.83 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 6.83 1 Yes Yes 6 6 2 2
R:R:E13 R:R:H278 13.54 1 Yes Yes 6 6 2 1
R:R:A59 R:R:V84 3.39 0 No No 6 6 2 1
R:R:H278 R:R:I60 11.93 1 Yes Yes 6 6 1 2
L:L:?1 R:R:V84 6.84 1 Yes No 0 6 0 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 2 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 2 1
R:R:L85 R:R:N181 8.24 1 Yes No 4 5 2 2
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 37.73 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 6.77 0 No No 3 4 1 2
R:R:E169 R:R:H264 11.08 0 No No 3 2 1 2
L:L:?1 R:R:E169 5.32 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 1 2
R:R:N181 R:R:Y176 5.81 1 No Yes 5 6 2 2
L:L:?1 R:R:M177 5.68 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 26.02 4 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 6.92 0 Yes No 6 7 1 2
R:R:F242 R:R:W246 13.03 6 Yes No 9 8 2 1
R:R:A277 R:R:W246 9.08 0 No No 7 8 2 1
L:L:?1 R:R:W246 8.49 1 Yes No 0 8 0 1
L:L:?1 R:R:L249 15.88 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.16 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 9.45 1 Yes No 0 5 0 1
R:R:H264 R:R:M270 5.25 0 No No 2 4 2 1
L:L:?1 R:R:M270 4.87 1 Yes No 0 4 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 1 1
L:L:?1 R:R:I274 11.46 1 Yes No 0 4 0 1
L:L:?1 R:R:H278 6.64 1 Yes Yes 0 6 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:A63 R:R:H278 2.93 0 No Yes 5 6 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
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.68
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell30.00
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 Links11.00
Average Number Of Links With An Hub4.50
Average Interaction Strength10.66
Average Nodes In Shell31.50
Average Hubs In Shell13.50
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell35.50

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 🔍)