CodeF5O
NameElagolix
Synonyms
  • Elagolix
  • Elagolix sodium
Identifier4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
FormulaC32 H30 F5 N3 O5
Molecular Weight631.59
SMILESCC1=C(C(=O)N(C(=O)N1Cc2c(cccc2F)C(F)(F)F)C[C@@H](c3ccccc3)NCCCC(=O)O)c4cccc(c4F)OC
PubChem11250647
Formal Charge0
Total Atoms75
Total Chiral Atoms1
Total Bonds78
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
7BR3 A Protein Gonadotrophin Releasing Hormone GnRH1 Homo sapiens Elagolix - - 2.79 2020-10-07 10.1038/s41467-020-19109-w

A 2D representation of the interactions of F5O in 7BR3
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:I21 R:R:N212 8.5 0 No No 4 5 1 2
L:L:?8 R:R:I21 4.38 1 Yes No 0 4 0 1
R:R:P22 R:R:Y290 9.74 1 No Yes 6 4 1 1
L:L:?8 R:R:P22 8.4 1 Yes No 0 6 0 1
R:R:K121 R:R:L23 9.87 1 Yes Yes 7 6 1 1
R:R:L122 R:R:L23 5.54 0 No Yes 5 6 2 1
R:R:F178 R:R:L23 4.87 1 Yes Yes 6 6 2 1
L:L:?8 R:R:L23 6.37 1 Yes Yes 0 6 0 1
L:L:?8 R:R:G26 4.38 1 Yes No 0 2 0 1
R:R:D98 R:R:V94 4.38 1 Yes No 6 7 1 2
R:R:D98 R:R:L97 4.07 1 Yes Yes 6 5 1 2
R:R:K121 R:R:L97 4.23 1 Yes Yes 7 5 1 2
R:R:D98 R:R:K121 11.06 1 Yes Yes 6 7 1 1
L:L:?8 R:R:D98 9.03 1 Yes Yes 0 6 0 1
L:L:?8 R:R:K121 5.05 1 Yes Yes 0 7 0 1
R:R:F216 R:R:I288 7.54 0 No No 6 6 1 2
R:R:F216 R:R:W291 5.01 0 No No 6 5 1 2
L:L:?8 R:R:F216 11.22 1 Yes No 0 6 0 1
R:R:W280 R:R:Y283 5.79 1 Yes No 8 7 2 1
R:R:A312 R:R:W280 7.78 1 No Yes 7 8 2 2
R:R:A312 R:R:Y283 4 1 No No 7 7 2 1
L:L:?8 R:R:Y283 31.79 1 Yes No 0 7 0 1
L:L:?8 R:R:L286 9.21 1 Yes No 0 4 0 1
R:R:P294 R:R:Y290 6.95 0 No Yes 1 4 2 1
R:R:M296 R:R:Y290 4.79 1 No Yes 1 4 2 1
R:R:L297 R:R:Y290 4.69 1 No Yes 3 4 2 1
L:L:?8 R:R:Y290 4.2 1 Yes Yes 0 4 0 1
R:R:L297 R:R:M296 4.24 1 No No 3 1 2 2
L:L:?8 R:R:N305 10.54 1 Yes No 0 4 0 1
R:R:F308 R:R:L286 3.65 0 No No 6 4 2 1
L:L:?8 R:R:G287 3.5 1 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.01
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell25.00
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 Hub4.00
Average Interaction Strength9.01
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell25.00

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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 🔍)