CodeNRK
NameLemborexant
SynonymsLemborexant
Identifier(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
FormulaC22 H20 F2 N4 O2
Molecular Weight410.417
SMILESCc1c(cnc(n1)C)OC[C@]2(C[C@H]2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F
PubChem56944144
Formal Charge0
Total Atoms50
Total Chiral Atoms2
Total Bonds53
Total Aromatic Bonds18
Networks2
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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
6TOT A Peptide Orexin OX1 Homo sapiens Lemborexant - - 2.22 2020-01-15 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NRK in 6TOT
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:L100 R:R:Y53 8.21 1 Yes Yes 8 7 2 2
R:R:S103 R:R:Y53 3.82 1 No Yes 7 7 1 2
R:R:D107 R:R:Y53 4.6 0 No Yes 6 7 2 2
R:R:Y348 R:R:Y53 4.96 1 Yes Yes 7 7 1 2
R:R:C99 R:R:Q126 6.1 1 No Yes 8 8 2 1
R:R:C99 R:R:Y348 4.03 1 No Yes 8 7 2 1
R:R:L100 R:R:Y348 11.72 1 Yes Yes 8 7 2 1
R:R:S103 R:R:Y348 8.9 1 No Yes 7 7 1 1
L:L:?1 R:R:S103 13.07 1 Yes No 0 7 0 1
L:L:?1 R:R:V106 3.7 1 Yes No 0 6 0 1
R:R:D107 R:R:H344 13.87 0 No Yes 6 7 2 1
R:R:M183 R:R:P123 8.39 0 No No 4 6 2 1
L:L:?1 R:R:P123 10.21 1 Yes No 0 6 0 1
R:R:Q126 R:R:V130 4.3 1 Yes No 8 7 1 1
R:R:Q126 R:R:Y348 6.76 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 24.82 1 Yes Yes 0 8 0 1
R:R:V130 R:R:Y311 6.31 1 No No 7 8 1 2
L:L:?1 R:R:V130 3.7 1 Yes No 0 7 0 1
R:R:F219 R:R:M176 3.73 0 Yes Yes 6 8 1 2
R:R:F219 R:R:Y215 5.16 0 Yes Yes 6 7 1 2
R:R:F219 R:R:T223 14.27 0 Yes No 6 6 1 2
L:L:?1 R:R:F219 4.54 1 Yes Yes 0 6 0 1
R:R:V347 R:R:Y311 10.09 1 No No 7 8 1 2
R:R:I314 R:R:S343 7.74 1 Yes No 7 6 1 2
R:R:H344 R:R:I314 3.98 1 Yes Yes 7 7 1 1
R:R:I314 R:R:V347 4.61 1 Yes No 7 7 1 1
L:L:?1 R:R:I314 17.74 1 Yes Yes 0 7 0 1
R:R:H344 R:R:S343 4.18 1 Yes No 7 6 1 2
L:L:?1 R:R:H344 31.17 1 Yes Yes 0 7 0 1
L:L:?1 R:R:V347 3.7 1 Yes No 0 7 0 1
L:L:?1 R:R:Y348 4.37 1 Yes Yes 0 7 0 1
R:R:I122 R:R:P123 3.39 0 Yes No 6 6 2 1
R:R:A95 R:R:Y348 2.67 0 No Yes 8 7 2 1
L:L:?1 R:R:N318 2.56 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.87
Average Nodes In Shell24.00
Average Hubs In Shell11.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell31.00
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
7XRR A Peptide Orexin OX2 Homo sapiens Lemborexant - - 2.89 2022-11-23  10.1016/j.str.2022.11.001

A 2D representation of the interactions of NRK in 7XRR
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:T111 R:R:Y61 4.99 1 Yes Yes 7 7 1 2
R:R:Y354 R:R:Y61 3.97 1 Yes Yes 7 7 2 2
R:R:C107 R:R:I130 3.27 1 Yes Yes 7 5 2 2
R:R:C107 R:R:Q134 6.1 1 Yes No 7 7 2 1
R:R:C107 R:R:Y354 4.03 1 Yes Yes 7 7 2 2
R:R:D115 R:R:T111 4.34 1 No Yes 5 7 2 1
R:R:H350 R:R:T111 4.11 1 Yes Yes 5 7 1 1
R:R:T111 R:R:Y354 11.24 1 Yes Yes 7 7 1 2
L:L:?1 R:R:T111 15.58 1 Yes Yes 0 7 0 1
R:R:D115 R:R:H350 8.82 1 No Yes 5 5 2 1
R:R:I130 R:R:P131 3.39 0 Yes No 5 5 2 1
R:R:M191 R:R:P131 6.71 6 No No 6 5 2 1
L:L:?1 R:R:P131 19.39 1 Yes No 0 5 0 1
L:L:?1 R:R:Q134 23.16 1 Yes No 0 7 0 1
R:R:M184 R:R:T135 9.03 1 Yes No 7 6 2 2
R:R:Q187 R:R:T135 7.09 0 Yes No 6 6 1 2
R:R:F227 R:R:T135 5.19 1 Yes No 5 6 1 2
R:R:F227 R:R:M184 4.98 1 Yes Yes 5 7 1 2
R:R:E212 R:R:Q187 8.92 1 Yes Yes 4 6 2 1
R:R:Q187 R:R:Y223 10.15 0 Yes Yes 6 8 1 2
L:L:?1 R:R:Q187 3.31 1 Yes Yes 0 6 0 1
R:R:E212 R:R:H224 8.62 1 Yes Yes 4 6 2 2
R:R:E212 R:R:R328 19.77 1 Yes Yes 4 4 2 2
R:R:H224 R:R:Y223 3.27 1 Yes Yes 6 8 2 2
R:R:H224 R:R:N324 10.2 1 Yes No 6 7 2 1
R:R:H224 R:R:R328 19.18 1 Yes Yes 6 4 2 2
R:R:F227 R:R:T231 14.27 1 Yes No 5 6 1 2
L:L:?1 R:R:F227 7.57 1 Yes Yes 0 5 0 1
R:R:I320 R:R:S349 4.64 0 No No 7 6 1 2
L:L:?1 R:R:I320 14.19 1 Yes No 0 7 0 1
R:R:N324 R:R:R328 3.62 1 No Yes 7 4 1 2
L:L:?1 R:R:N324 6.83 1 Yes No 0 7 0 1
R:R:F346 R:R:H350 3.39 0 Yes Yes 4 5 2 1
R:R:H350 R:R:S349 4.18 1 Yes No 5 6 1 2
L:L:?1 R:R:H350 28.77 1 Yes Yes 0 5 0 1
L:L:?1 R:R:V114 2.78 1 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength13.51
Average Nodes In Shell25.00
Average Hubs In Shell15.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell34.00
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 Links10.00
Average Number Of Links With An Hub4.50
Average Interaction Strength12.19
Average Nodes In Shell24.50
Average Hubs In Shell13.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell32.50

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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 🔍)