CodeZOB
Name6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide
Synonyms
Identifier6-[[3,5-bis(fluoranyl)pyridin-4-yl]methylamino]-~{N}-(4-ethoxy-6-methyl-pyrimidin-2-yl)-2-methoxy-~{N}-(2-methoxyethyl)pyridine-3-sulfonamide
FormulaC22 H26 F2 N6 O5 S
Molecular Weight524.541
SMILESCCOc1cc(nc(n1)N(CCOC)S(=O)(=O)c2ccc(nc2OC)NCc3c(cncc3F)F)C
PubChem168510218
Formal Charge0
Total Atoms62
Total Chiral Atoms0
Total Bonds64
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
8TB7 A Orphan A orphans GPR61 Homo Sapiens - PubChem 168510218 - 2.94 2023-10-04 10.1038/s41467-023-41646-3

A 2D representation of the interactions of ZOB in 8TB7
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:F76 R:R:R140 5.34 0 Yes No 9 9 2 1
R:R:F76 R:R:N345 3.62 0 Yes No 9 9 2 1
R:R:L82 R:R:Y341 3.52 0 No Yes 9 9 2 1
R:R:N337 R:R:V133 4.43 1 No No 9 8 2 2
R:R:V133 R:R:Y341 8.83 1 No Yes 8 9 2 1
R:R:I224 R:R:N137 5.66 1 No No 8 8 1 1
R:R:N137 R:R:Y341 3.49 1 No Yes 8 9 1 1
R:R:N137 W:W:?1 10.38 1 No Yes 8 0 1 0
R:R:E139 R:R:R140 8.14 0 No No 9 9 2 1
R:R:R140 W:W:?1 14.54 0 No Yes 9 0 1 0
R:R:V227 R:R:Y141 7.57 0 No Yes 5 8 1 2
R:R:I224 W:W:?1 5.4 1 No Yes 8 0 1 0
R:R:V227 W:W:?1 4.69 0 No Yes 5 0 1 0
R:R:L289 R:R:Y228 14.07 0 No No 8 9 2 1
R:R:Y228 W:W:?1 3.69 0 No Yes 9 0 1 0
R:R:A285 R:R:M231 3.22 0 No No 8 9 2 1
R:R:M231 W:W:?1 6.23 0 No Yes 9 0 1 0
R:R:V288 W:W:?1 25.34 0 No Yes 9 0 1 0
R:R:G293 R:R:V292 3.68 0 No No 7 8 2 1
R:R:V292 W:W:?1 6.57 0 No Yes 8 0 1 0
R:R:N337 R:R:Q295 3.96 1 No Yes 9 6 2 2
R:R:Q295 R:R:Y341 6.76 1 Yes Yes 6 9 2 1
R:R:N337 R:R:Y341 3.49 1 No Yes 9 9 2 1
R:R:Y341 W:W:?1 5.17 1 Yes Yes 9 0 1 0
R:R:C343 R:R:L344 3.17 0 No No 5 7 2 1
R:R:L344 W:W:?1 11.34 0 No Yes 7 0 1 0
R:R:I348 R:R:N345 8.5 0 Yes No 8 9 2 1
R:R:N345 W:W:?1 8.65 0 No Yes 9 0 1 0
R:R:A291 W:W:?1 2.98 0 No Yes 7 0 1 0
R:R:R346 W:W:?1 2.3 0 No Yes 7 0 1 0
R:R:I224 R:R:L225 1.43 1 No No 8 4 1 2
R:R:V287 W:W:?1 0.94 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.73
Average Nodes In Shell28.00
Average Hubs In Shell6.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell24.00
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 Links14.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.73
Average Nodes In Shell28.00
Average Hubs In Shell6.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell24.00

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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 🔍)