CodeNS2
NameDaridorexant
Synonyms
  • Daridorexant
  • ACT-541468
  • Nemorexant
Identifier[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone
FormulaC23 H23 Cl N6 O2
Molecular Weight450.921
SMILESCc1c(ccc2c1[nH]c(n2)[C@@]3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl
PubChem91801202
Formal Charge0
Total Atoms55
Total Chiral Atoms1
Total Bonds59
Total Aromatic Bonds21
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
6TP3 A Peptide Orexin OX1 Homo sapiens Nemorexant - - 3.04 2020-01-01 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NS2 in 6TP3
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 5.86 1 Yes Yes 8 7 2 2
R:R:S103 R:R:Y53 6.36 1 No Yes 7 7 1 2
R:R:Y348 R:R:Y53 4.96 1 Yes Yes 7 7 1 2
R:R:C99 R:R:Q126 7.63 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 14.07 1 Yes Yes 8 7 2 1
R:R:A102 R:R:I122 4.87 0 No Yes 5 6 2 1
R:R:S103 R:R:Y348 8.9 1 No Yes 7 7 1 1
L:L:?1 R:R:S103 7.65 1 Yes No 0 7 0 1
R:R:D107 R:R:H344 12.61 0 No No 6 7 2 1
R:R:I122 R:R:W112 5.87 0 Yes Yes 6 8 1 2
R:R:I122 R:R:L118 4.28 0 Yes No 6 6 1 2
L:L:?1 R:R:I122 3.64 1 Yes Yes 0 6 0 1
R:R:M183 R:R:P123 8.39 0 No No 4 6 2 1
L:L:?1 R:R:P123 13.6 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 10.15 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 22.05 1 Yes Yes 0 8 0 1
R:R:E204 R:R:Q179 6.37 3 Yes No 5 7 2 1
R:R:Q179 R:R:Y215 10.15 0 No Yes 7 7 1 2
L:L:?1 R:R:Q179 7.63 1 Yes No 0 7 0 1
R:R:V347 R:R:Y311 7.57 0 No No 7 8 1 2
R:R:I314 R:R:N318 7.08 1 Yes No 7 7 1 1
R:R:I314 R:R:S343 4.64 1 Yes No 7 6 1 2
R:R:H344 R:R:I314 5.3 1 No Yes 7 7 1 1
L:L:?1 R:R:I314 6.37 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N318 6.12 1 Yes No 0 7 0 1
L:L:?1 R:R:H344 28.67 1 Yes No 0 7 0 1
L:L:?1 R:R:V347 6.64 1 Yes No 0 7 0 1
L:L:?1 R:R:Y348 4.48 1 Yes Yes 0 7 0 1
R:R:A95 R:R:Q126 3.03 0 No Yes 8 8 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.69
Average Nodes In Shell24.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell27.00
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 Hub4.00
Average Interaction Strength10.69
Average Nodes In Shell24.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell27.00

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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 🔍)