CodeVRK
Name(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
Synonyms
Identifier(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
FormulaC20 H27 N O3
Molecular Weight329.433
SMILESc1cc(c(c2c1[C@H](O[C@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
PubChem
Formal Charge0
Total Atoms51
Total Chiral Atoms2
Total Bonds55
Total Aromatic Bonds6
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
8JLR A Amine Trace amine receptors TA1 Homo Sapiens A77636 - chim(NtGi1-Gs)/Beta1/Gamma2 3 2023-11-15 10.1038/s41586-023-06804-z

A 2D representation of the interactions of VRK in 8JLR
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:L72 R:R:V76 4.47 1 Yes Yes 7 7 2 2
R:R:L72 R:R:Y294 3.52 1 Yes Yes 7 7 2 1
R:R:H99 R:R:V76 6.92 1 Yes Yes 5 7 2 2
R:R:D103 R:R:V76 10.22 1 No Yes 6 7 1 2
R:R:V76 R:R:Y294 3.79 1 Yes Yes 7 7 2 1
R:R:M77 R:R:W291 5.82 1 Yes Yes 7 4 2 2
R:R:M77 R:R:Y294 9.58 1 Yes Yes 7 7 2 1
R:R:R83 R:R:S80 6.59 1 Yes No 4 6 1 2
R:R:S80 R:R:Y294 7.63 0 No Yes 6 7 2 1
R:R:R83 R:R:W89 9 1 Yes Yes 4 7 1 2
R:R:H99 R:R:R83 3.39 1 Yes Yes 5 4 2 1
R:R:C182 R:R:R83 4.18 1 No Yes 9 4 2 1
L:L:?1 R:R:R83 5.33 1 Yes Yes 0 4 0 1
R:R:H99 R:R:W89 13.75 1 Yes Yes 5 7 2 2
R:R:C182 R:R:W89 14.37 1 No Yes 9 7 2 2
R:R:I104 R:R:T100 3.04 1 No No 4 4 1 1
R:R:I159 R:R:T100 3.04 0 No No 6 4 2 1
L:L:?1 R:R:T100 6.47 1 Yes No 0 4 0 1
R:R:D103 R:R:Y294 11.49 1 No Yes 6 7 1 1
L:L:?1 R:R:D103 14.89 1 Yes No 0 6 0 1
R:R:A155 R:R:I104 3.25 0 No No 6 4 2 1
L:L:?1 R:R:I104 20.88 1 Yes No 0 4 0 1
R:R:S107 R:R:W264 4.94 1 No Yes 6 8 1 1
L:L:?1 R:R:S107 8.79 1 Yes No 0 6 0 1
R:R:P151 R:R:S108 5.34 1 No No 8 5 2 1
R:R:S108 R:R:S198 6.52 1 No No 5 6 1 1
L:L:?1 R:R:S108 3.3 1 Yes No 0 5 0 1
R:R:S110 R:R:W264 3.71 0 No Yes 9 8 2 1
R:R:F260 R:R:I111 3.77 1 Yes No 9 8 2 2
R:R:I111 R:R:W264 12.92 1 No Yes 8 8 2 1
R:R:F154 R:R:T194 3.89 30 No No 4 5 2 1
R:R:I159 R:R:V184 3.07 0 No Yes 6 4 2 1
R:R:N164 R:R:V184 5.91 0 No Yes 4 4 2 1
R:R:F186 R:R:V184 6.55 1 No Yes 1 4 1 1
L:L:?1 R:R:V184 6.54 1 Yes Yes 0 4 0 1
R:R:F186 R:R:S190 6.61 1 No No 1 6 1 2
L:L:?1 R:R:F186 3.56 1 Yes No 0 1 0 1
L:L:?1 R:R:T194 7.55 1 Yes No 0 5 0 1
R:R:F195 R:R:F199 7.5 1 Yes Yes 5 8 2 2
R:R:F195 R:R:F268 4.29 1 Yes Yes 5 7 2 1
R:R:F268 R:R:S198 5.28 1 Yes No 7 6 1 1
L:L:?1 R:R:S198 5.49 1 Yes No 0 6 0 1
R:R:F199 R:R:F260 8.57 1 Yes Yes 8 9 2 2
R:R:F199 R:R:F268 21.43 1 Yes Yes 8 7 2 1
R:R:F260 R:R:W264 6.01 1 Yes Yes 9 8 2 1
R:R:F267 R:R:W264 6.01 1 Yes Yes 5 8 1 1
R:R:F268 R:R:W264 7.02 1 Yes Yes 7 8 1 1
R:R:G293 R:R:W264 8.44 0 No Yes 7 8 2 1
R:R:N296 R:R:W264 9.04 0 No Yes 9 8 2 1
L:L:?1 R:R:W264 5 1 Yes Yes 0 8 0 1
R:R:F267 R:R:F268 12.86 1 Yes Yes 5 7 1 1
R:R:F267 R:R:T271 10.38 1 Yes No 5 5 1 2
R:R:F267 R:R:L289 6.09 1 Yes Yes 5 5 1 2
R:R:F267 R:R:I290 3.77 1 Yes No 5 5 1 1
L:L:?1 R:R:F267 13.36 1 Yes Yes 0 5 0 1
L:L:?1 R:R:F268 8.02 1 Yes Yes 0 7 0 1
L:L:?1 R:R:I290 6.26 1 Yes No 0 5 0 1
R:R:W291 R:R:Y294 13.5 1 Yes Yes 4 7 2 1
L:L:?1 R:R:Y294 3.43 1 Yes Yes 0 7 0 1
L:L:?1 R:R:S183 1.1 1 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.50
Average Nodes In Shell40.00
Average Hubs In Shell17.00
Average Links In Shell60.00
Average Links Mediated by Hubs In Shell53.00
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 Links16.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.50
Average Nodes In Shell40.00
Average Hubs In Shell17.00
Average Links In Shell60.00
Average Links Mediated by Hubs In Shell53.00

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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 🔍)