CodeNRE
Name[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
Synonyms
Identifier[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
FormulaC20 H23 Br F N3 O2
Molecular Weight436.318
SMILESC[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
PubChem44463491
Formal Charge0
Total Atoms50
Total Chiral Atoms2
Total Bonds52
Total Aromatic Bonds12
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
6TOS A Peptide Orexin OX1 Homo sapiens GSK1059865 Na - 2.13 2020-01-15 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NRE in 6TOS
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 7.63 1 Yes Yes 7 7 1 2
R:R:D107 R:R:Y53 5.75 1 Yes 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 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 16.41 1 Yes Yes 8 7 2 1
R:R:D107 R:R:S103 4.42 1 Yes Yes 6 7 2 1
R:R:H344 R:R:S103 4.18 1 Yes Yes 7 7 1 1
R:R:S103 R:R:Y348 7.63 1 Yes Yes 7 7 1 1
L:L:?1 R:R:S103 3.89 1 Yes Yes 0 7 0 1
R:R:D107 R:R:H344 8.82 1 Yes 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 11.71 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 6.76 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 19.84 1 Yes Yes 0 8 0 1
R:R:F219 R:R:M176 6.22 0 No Yes 6 8 1 2
R:R:E204 R:R:Q179 6.37 5 Yes No 5 7 2 1
R:R:Q179 R:R:Y215 7.89 0 No No 7 7 1 2
L:L:?1 R:R:Q179 9.49 1 Yes No 0 7 0 1
R:R:F219 R:R:T223 11.67 0 No No 6 6 1 2
L:L:?1 R:R:F219 10.26 1 Yes No 0 6 0 1
R:R:V347 R:R:Y311 8.83 0 No Yes 7 8 1 2
R:R:I314 R:R:N318 4.25 1 No No 7 7 1 1
R:R:H344 R:R:I314 3.98 1 Yes No 7 7 1 1
L:L:?1 R:R:I314 6.48 1 Yes No 0 7 0 1
L:L:?1 R:R:N318 7.12 1 Yes No 0 7 0 1
L:L:?1 R:R:H344 19.16 1 Yes Yes 0 7 0 1
L:L:?1 R:R:V347 5.79 1 Yes No 0 7 0 1
L:L:?1 R:R:Y348 5.32 1 Yes Yes 0 7 0 1
R:R:I122 R:R:P123 3.39 0 No No 6 6 2 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 Strength9.91
Average Nodes In Shell23.00
Average Hubs In Shell11.00
Average Links In Shell32.00
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 Strength9.91
Average Nodes In Shell23.00
Average Hubs In Shell11.00
Average Links In Shell32.00
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 🔍)