Code86W
NameTavapadon
SynonymsTavapadon
Identifier1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione
FormulaC19 H16 F3 N3 O3
Molecular Weight391.344
SMILESCc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(cccn3)C(F)(F)F
PubChem86764100
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds12
Networks1
 missing image

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
7X2D A Amine Dopamine D1 Homo sapiens Tavapadon - Gs/Beta1/Gamma2 3.3 2022-06-15 10.1038/s41467-022-30929-w

A 2D representation of the interactions of 86W in 7X2D
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:V77 R:R:W99 4.9 1 Yes Yes 8 5 2 1
R:R:D103 R:R:V77 4.38 1 Yes Yes 7 8 1 2
R:R:V77 R:R:W321 4.9 1 Yes Yes 8 7 2 2
R:R:F95 R:R:W80 8.02 1 Yes Yes 5 5 2 2
R:R:W80 R:R:W99 5.62 1 Yes Yes 5 5 2 1
R:R:E85 R:R:K81 5.4 1 No Yes 4 6 2 1
R:R:K81 R:R:W99 6.96 1 Yes Yes 6 5 1 1
R:R:K81 R:R:W318 6.96 1 Yes Yes 6 5 1 2
R:R:K81 R:R:W321 4.64 1 Yes Yes 6 7 1 2
L:L:?1 R:R:K81 5.45 1 Yes Yes 0 6 0 1
R:R:E85 R:R:W318 4.36 1 No Yes 4 5 2 2
R:R:F95 R:R:W90 4.01 1 Yes Yes 5 8 2 2
R:R:C96 R:R:W90 6.53 1 No Yes 9 8 2 2
R:R:W90 R:R:W99 3.75 1 Yes Yes 8 5 2 1
R:R:C186 R:R:W90 14.37 1 No Yes 9 8 1 2
R:R:F95 R:R:W99 3.01 1 Yes Yes 5 5 2 1
R:R:C186 R:R:C96 5.46 1 No No 9 9 1 2
R:R:V100 R:R:W99 3.68 1 No Yes 5 5 1 1
R:R:W321 R:R:W99 4.69 1 Yes Yes 7 5 2 1
L:L:?1 R:R:W99 7.34 1 Yes Yes 0 5 0 1
L:L:?1 R:R:V100 7.68 1 Yes No 0 5 0 1
R:R:D103 R:R:S107 4.42 1 Yes Yes 7 7 1 1
R:R:D103 R:R:W321 11.17 1 Yes Yes 7 7 1 2
L:L:?1 R:R:D103 13.12 1 Yes Yes 0 7 0 1
R:R:I104 R:R:S155 3.1 0 Yes Yes 6 7 1 2
R:R:I104 R:R:Y194 3.63 0 Yes Yes 6 7 1 2
L:L:?1 R:R:I104 14.72 1 Yes Yes 0 6 0 1
R:R:S107 R:R:W285 4.94 1 Yes Yes 7 8 1 1
R:R:S107 R:R:W321 4.94 1 Yes Yes 7 7 1 2
L:L:?1 R:R:S107 3.87 1 Yes Yes 0 7 0 1
R:R:S202 R:R:T108 9.59 0 No No 6 6 1 2
R:R:F281 R:R:I111 3.77 1 Yes No 9 8 2 2
R:R:I111 R:R:W285 12.92 1 No Yes 8 8 2 1
L:L:?1 R:R:C186 3.07 1 Yes No 0 9 0 1
L:L:?1 R:R:L190 15.16 1 Yes No 0 4 0 1
R:R:S198 R:R:Y194 8.9 0 No Yes 7 7 1 2
R:R:A195 R:R:N292 4.69 0 No No 5 6 2 1
L:L:?1 R:R:S198 7.74 1 Yes No 0 7 0 1
R:R:F289 R:R:S199 5.28 1 Yes No 7 7 1 2
R:R:N292 R:R:S199 4.47 0 No No 6 7 1 2
L:L:?1 R:R:S202 2.9 1 Yes No 0 6 0 1
R:R:F203 R:R:F281 8.57 1 Yes Yes 8 9 2 2
R:R:F203 R:R:W285 5.01 1 Yes Yes 8 8 2 1
R:R:F203 R:R:F289 22.51 1 Yes Yes 8 7 2 1
R:R:F281 R:R:W285 8.02 1 Yes Yes 9 8 2 1
R:R:F288 R:R:W285 7.02 1 Yes Yes 7 8 1 1
R:R:F289 R:R:W285 8.02 1 Yes Yes 7 8 1 1
R:R:G320 R:R:W285 5.63 1 No Yes 7 8 2 1
R:R:N323 R:R:W285 15.82 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W285 2.94 1 Yes Yes 0 8 0 1
R:R:F288 R:R:F289 10.72 1 Yes Yes 7 7 1 1
R:R:F288 R:R:F313 4.29 1 Yes No 7 4 1 2
R:R:F288 R:R:V317 5.24 1 Yes No 7 6 1 1
L:L:?1 R:R:F288 14.91 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F289 5.49 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N292 5.31 1 Yes No 0 6 0 1
R:R:V317 R:R:W321 7.36 1 No Yes 6 7 1 2
L:L:?1 R:R:V317 2.88 1 Yes No 0 6 0 1
R:R:W318 R:R:W321 4.69 1 Yes Yes 5 7 2 2
R:R:G320 R:R:N323 5.09 1 No Yes 7 9 2 2
R:R:I104 R:R:I154 1.47 0 Yes No 6 5 1 2
R:R:D187 R:R:K81 1.38 0 No Yes 5 6 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.51
Average Nodes In Shell37.00
Average Hubs In Shell20.00
Average Links In Shell62.00
Average Links Mediated by Hubs In Shell58.00
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 Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.51
Average Nodes In Shell37.00
Average Hubs In Shell20.00
Average Links In Shell62.00
Average Links Mediated by Hubs In Shell58.00

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 🔍)