CodeGAW
NameNetupitant
Synonyms
  • 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide
  • Netupitant
Identifier
FormulaC30 H32 F6 N4 O
Molecular Weight578.592
SMILES
PubChem6451149
Formal Charge0
Total Atoms73
Total Chiral Atoms0
Total Bonds76
Total Aromatic Bonds18
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
6HLP A Peptide Tachykinin NK1 Homo Sapiens Netupitant - - 2.2 2019-01-16 doi.org/10.1038/s41467-018-07939-8

A 2D representation of the interactions of GAW in 6HLP
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
L:L:?1 R:R:N89 4.03 1 Yes No 0 6 0 1
L:L:?1 R:R:P112 13.48 1 Yes No 0 6 0 1
L:L:?1 R:R:I113 6.7 1 Yes Yes 0 5 0 1
L:L:?1 R:R:Q165 7.03 1 Yes Yes 0 6 0 1
L:L:?1 R:R:H197 24.89 1 Yes Yes 0 5 0 1
L:L:?1 R:R:V200 3.5 1 Yes Yes 0 5 0 1
L:L:?1 R:R:W261 6.01 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F264 18.57 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H265 4.52 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F268 17.15 1 Yes No 0 6 0 1
L:L:?1 R:R:Y272 4.13 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M295 4.98 1 Yes No 0 7 0 1
R:R:N85 R:R:P112 9.77 4 Yes No 6 6 2 1
R:R:M295 R:R:T86 4.52 0 No No 7 7 1 2
R:R:H108 R:R:N89 7.65 0 No No 5 6 2 1
R:R:I113 R:R:Q165 4.12 1 Yes Yes 5 6 1 1
R:R:I113 R:R:Y196 4.84 1 Yes Yes 5 6 1 2
R:R:I113 R:R:V200 4.61 1 Yes Yes 5 5 1 1
R:R:I116 R:R:I204 4.42 0 No Yes 7 6 2 2
R:R:I116 R:R:W261 8.22 0 No Yes 7 8 2 1
R:R:L161 R:R:V200 4.47 0 No Yes 5 5 2 1
R:R:I182 R:R:Q165 6.86 1 Yes Yes 4 6 2 1
R:R:Q165 R:R:W184 6.57 1 Yes Yes 6 5 1 2
R:R:Q165 R:R:Y196 11.27 1 Yes Yes 6 6 1 2
R:R:I182 R:R:W184 10.57 1 Yes Yes 4 5 2 2
R:R:W184 R:R:Y196 8.68 1 Yes Yes 5 6 2 2
R:R:K194 R:R:Y272 7.17 0 No Yes 3 5 2 1
R:R:V200 R:R:Y196 8.83 1 Yes Yes 5 6 1 2
R:R:H197 R:R:T201 4.11 1 Yes No 5 6 1 2
R:R:H197 R:R:L269 6.43 1 Yes No 5 5 1 2
R:R:H197 R:R:Y272 8.71 1 Yes Yes 5 5 1 1
R:R:I204 R:R:V200 4.61 0 Yes Yes 6 5 2 1
R:R:H265 R:R:T201 9.58 0 Yes No 7 6 1 2
R:R:H265 R:R:I204 5.3 0 Yes Yes 7 6 1 2
R:R:H265 R:R:Y205 8.71 0 Yes Yes 7 8 1 2
R:R:F257 R:R:W261 10.02 0 No Yes 9 8 2 1
R:R:F264 R:R:W261 11.02 1 Yes Yes 7 8 1 1
R:R:A294 R:R:W261 7.78 1 No Yes 7 8 2 1
R:R:S297 R:R:W261 8.65 0 No Yes 9 8 2 1
R:R:F264 R:R:F268 10.72 1 Yes No 7 6 1 1
R:R:A294 R:R:F264 5.55 1 No Yes 7 7 2 1
R:R:F267 R:R:F268 9.65 0 Yes No 4 6 2 1
R:R:I198 R:R:Y272 2.42 0 No Yes 5 5 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.58
Average Nodes In Shell31.00
Average Hubs In Shell16.00
Average Links In Shell43.00
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 🔍)
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.58
Average Nodes In Shell31.00
Average Hubs In Shell16.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)