Code8QX
Name6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
Synonyms
Identifier6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
FormulaC23 H26 Br F N4 O2
Molecular Weight489.381
SMILESCC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
PubChem57400002
Formal Charge0
Total Atoms57
Total Chiral Atoms1
Total Bonds60
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
6KO5 A Peptide Ghrelin Ghrelin Homo sapiens PubChem 57400002 - - 3.3 2020-08-12 10.1038/s41467-020-17554-1

A 2D representation of the interactions of 8QX in 6KO5
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:F312 R:R:I92 6.28 1 Yes No 7 7 1 2
R:R:F93 R:R:Y313 7.22 0 Yes Yes 6 7 2 1
R:R:M96 R:R:Y313 17.96 0 Yes Yes 7 7 2 1
R:R:D99 R:R:R102 8.34 1 Yes Yes 6 5 1 1
R:R:D99 R:R:F309 13.14 1 Yes Yes 6 5 1 1
R:R:D99 R:R:Y313 5.75 1 Yes Yes 6 7 1 1
L:L:?1 R:R:D99 17.39 1 Yes Yes 0 6 0 1
R:R:L100 R:R:L103 4.15 1 No No 7 4 2 2
R:R:F309 R:R:L100 4.87 1 Yes No 5 7 1 2
R:R:R102 R:R:W109 5 1 Yes Yes 5 7 1 2
R:R:F119 R:R:R102 8.55 1 Yes Yes 4 5 2 1
R:R:Q120 R:R:R102 10.51 1 Yes Yes 4 5 1 1
L:L:?1 R:R:R102 22.98 1 Yes Yes 0 5 0 1
R:R:F309 R:R:L103 15.83 1 Yes No 5 4 1 2
R:R:F119 R:R:W109 6.01 1 Yes Yes 4 7 2 2
R:R:F119 R:R:Q120 11.71 1 Yes Yes 4 4 2 1
R:R:Q120 R:R:V182 5.73 1 Yes No 4 4 1 2
L:L:?1 R:R:Q120 13 1 Yes Yes 0 4 0 1
L:L:?1 R:R:S123 5.5 1 Yes No 0 6 0 1
R:R:E124 R:R:Y128 7.86 1 No Yes 4 6 1 2
R:R:E124 R:R:R283 11.63 1 No No 4 6 1 1
L:L:?1 R:R:E124 4.85 1 Yes No 0 4 0 1
R:R:L181 R:R:V182 4.47 0 No No 4 4 1 2
R:R:L181 R:R:L210 5.54 0 No Yes 4 3 1 2
L:L:?1 R:R:L181 5.91 1 Yes No 0 4 0 1
R:R:L210 R:R:P200 6.57 1 Yes Yes 3 4 2 1
R:R:F286 R:R:P200 4.33 1 No Yes 4 4 2 1
R:R:F290 R:R:P200 4.33 1 Yes Yes 1 4 2 1
L:L:?1 R:R:P200 5.01 1 Yes Yes 0 4 0 1
R:R:F290 R:R:L210 3.65 1 Yes Yes 1 3 2 2
R:R:F312 R:R:W276 15.03 1 Yes Yes 7 8 1 2
R:R:F279 R:R:H280 12.44 1 Yes No 6 7 1 2
R:R:F279 R:R:R283 9.62 1 Yes No 6 6 1 1
R:R:F279 R:R:F312 12.86 1 Yes Yes 6 7 1 1
L:L:?1 R:R:F279 5.2 1 Yes Yes 0 6 0 1
L:L:?1 R:R:R283 33.36 1 Yes No 0 6 0 1
R:R:F286 R:R:F290 8.57 1 No Yes 4 1 2 2
R:R:F309 R:R:Y313 7.22 1 Yes Yes 5 7 1 1
L:L:?1 R:R:F309 7.43 1 Yes Yes 0 5 0 1
R:R:F312 R:R:Y313 9.28 1 Yes Yes 7 7 1 1
L:L:?1 R:R:F312 11.89 1 Yes Yes 0 7 0 1
L:L:?1 R:R:Y313 5.01 1 Yes Yes 0 7 0 1
R:R:P200 R:R:R199 2.88 1 Yes No 4 3 1 2
L:L:?1 R:R:I178 2.61 1 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub8.00
Average Interaction Strength10.78
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell41.00
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 Links13.00
Average Number Of Links With An Hub8.00
Average Interaction Strength10.78
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)