CodeXQT
NameVU0424465
Synonyms5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
Identifier
FormulaC19 H19 F N2 O2
Molecular Weight326.365
SMILES
PubChem53384864
Formal Charge0
Total Atoms43
Total Chiral Atoms1
Total Bonds44
Total Aromatic Bonds12
Networks3
missing image

This ligand is also present in the following 3 networks:

Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8X0B C Aminoacid Metabotropic Glutamate mGlu5; mGlu5 Homo Sapiens Quisqualate VU0424465 - 3.1 2024-11-06 doi.org/10.1038/s41467-024-55439-9

A 2D representation of the interactions of XQT in 8X0B
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:L627 R:R:S654 4.5 0 Yes Yes 5 7 2 1
R:R:G628 R:R:S654 3.71 5 No Yes 6 7 1 1
R:R:G628 W:W:?1 2.96 5 No Yes 6 0 1 0
R:R:A810 R:R:Y629 8.01 0 No No 7 8 1 2
R:R:I651 R:R:M802 5.83 0 No Yes 7 8 2 1
R:R:P655 R:R:S654 3.56 5 No Yes 8 7 1 1
R:R:S654 W:W:?1 6.92 5 Yes Yes 7 0 1 0
R:R:N747 R:R:P655 11.4 0 No No 7 8 2 1
R:R:P655 W:W:?1 9.46 5 No Yes 8 0 1 0
R:R:S658 R:R:Y659 3.82 0 No Yes 6 7 2 1
R:R:I751 R:R:Y659 4.84 0 Yes Yes 8 7 2 1
R:R:T781 R:R:Y659 6.24 0 No Yes 9 7 2 1
R:R:L813 R:R:Y659 4.69 0 No Yes 7 7 2 1
R:R:Y659 W:W:?1 5.4 0 Yes Yes 7 0 1 0
R:R:V740 R:R:Y792 3.79 0 No Yes 8 8 2 1
R:R:L744 R:R:W785 3.42 5 No Yes 8 8 1 1
R:R:L744 W:W:?1 7.97 5 No Yes 8 0 1 0
R:R:N747 R:R:W785 4.52 0 No Yes 7 8 2 1
R:R:I751 R:R:W785 7.05 0 Yes Yes 8 8 2 1
R:R:S809 R:R:W785 7.41 5 No Yes 9 8 1 1
R:R:W785 W:W:?1 18.37 5 Yes Yes 8 0 1 0
R:R:F788 R:R:T801 5.19 5 No No 9 8 2 2
R:R:F788 R:R:S805 3.96 5 No No 9 8 2 1
R:R:F793 R:R:Y792 11.35 0 No Yes 6 8 2 1
R:R:K798 R:R:Y792 11.94 0 No Yes 6 8 2 1
R:R:T801 R:R:Y792 4.99 5 No Yes 8 8 2 1
R:R:M802 R:R:Y792 4.79 5 Yes Yes 8 8 1 1
R:R:Y792 W:W:?1 8.78 5 Yes Yes 8 0 1 0
R:R:M802 R:R:V806 3.04 5 Yes No 8 8 1 1
R:R:M802 W:W:?1 9.77 5 Yes Yes 8 0 1 0
R:R:S805 W:W:?1 12.11 0 No Yes 8 0 1 0
R:R:V806 W:W:?1 11.16 5 No Yes 8 0 1 0
R:R:S809 W:W:?1 7.79 5 No Yes 9 0 1 0
R:R:A810 W:W:?1 4.54 0 No Yes 7 0 1 0
R:R:L635 R:R:M802 2.83 0 No Yes 7 8 2 1
R:R:C631 R:R:G628 1.96 0 No No 7 6 2 1
R:R:G745 R:R:L744 1.71 0 No No 5 8 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.77
Average Nodes In Shell29.00
Average Hubs In Shell8.00
Average Links In Shell37.00
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 🔍)

A 2D representation of the interactions of XQT in 8X0B
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
S:S:I625 S:S:T594 3.04 0 No Yes 8 7 1 2
S:S:I625 S:S:L814 7.14 0 No No 8 8 1 2
S:S:I625 X:X:?1 4.11 0 No Yes 8 0 1 0
S:S:I651 S:S:M802 4.37 0 No No 7 8 2 1
S:S:P655 S:S:S654 3.56 0 No No 8 7 1 2
S:S:N747 S:S:P655 9.77 3 Yes No 7 8 2 1
S:S:P655 X:X:?1 12.3 0 No Yes 8 0 1 0
S:S:L813 S:S:S658 3 3 Yes No 7 6 1 1
S:S:S658 X:X:?1 6.06 3 No Yes 6 0 1 0
S:S:N747 S:S:Y659 4.65 3 Yes Yes 7 7 2 1
S:S:I751 S:S:Y659 10.88 3 No Yes 8 7 2 1
S:S:M778 S:S:Y659 3.59 3 Yes Yes 9 7 2 1
S:S:T781 S:S:Y659 4.99 0 No Yes 9 7 2 1
S:S:W785 S:S:Y659 2.89 3 Yes Yes 8 7 1 1
S:S:L813 S:S:Y659 5.86 3 Yes Yes 7 7 1 1
S:S:Y659 X:X:?1 6.08 3 Yes Yes 7 0 1 0
S:S:L744 S:S:W785 3.42 3 Yes Yes 8 8 1 1
S:S:L744 X:X:?1 7.18 3 Yes Yes 8 0 1 0
S:S:N747 S:S:W785 9.04 3 Yes Yes 7 8 2 1
S:S:I751 S:S:M778 5.83 3 No Yes 8 9 2 2
S:S:S809 S:S:W785 4.94 3 No Yes 9 8 1 1
S:S:W785 X:X:?1 20.34 3 Yes Yes 8 0 1 0
S:S:P790 S:S:V789 3.53 0 No Yes 9 7 2 1
S:S:F793 S:S:V789 10.49 0 No Yes 6 7 2 1
S:S:V789 X:X:?1 4.29 0 Yes Yes 7 0 1 0
S:S:F793 S:S:Y792 4.13 0 No Yes 6 8 2 1
S:S:K798 S:S:Y792 10.75 0 No Yes 6 8 2 1
S:S:T801 S:S:Y792 3.75 3 Yes Yes 8 8 2 1
S:S:M802 S:S:Y792 9.58 3 No Yes 8 8 1 1
S:S:Y792 X:X:?1 5.4 3 Yes Yes 8 0 1 0
S:S:M802 X:X:?1 11.4 3 No Yes 8 0 1 0
S:S:S805 X:X:?1 12.11 0 No Yes 8 0 1 0
S:S:V806 X:X:?1 4.29 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 8.65 3 No Yes 9 0 1 0
S:S:L813 S:S:M817 4.24 3 Yes Yes 7 8 1 2
S:S:L813 X:X:?1 3.19 3 Yes Yes 7 0 1 0
S:S:G745 S:S:L744 1.71 0 No Yes 5 8 2 1
S:S:L744 S:S:V740 1.49 3 Yes No 8 8 1 2
S:S:L786 S:S:V789 1.49 0 No Yes 6 7 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.11
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell36.00

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
8X0C C Aminoacid Metabotropic Glutamate mGlu5; mGlu5 Homo Sapiens Quisqualate VU0424465 - 3.2 2024-11-06 doi.org/10.1038/s41467-024-55439-9

A 2D representation of the interactions of XQT in 8X0C
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:L627 R:R:S654 6.01 0 No Yes 5 7 2 1
R:R:G628 R:R:S654 3.71 0 No Yes 6 7 2 1
R:R:A810 R:R:Y629 6.67 0 No No 7 8 1 2
R:R:I651 R:R:M802 5.83 0 No Yes 7 8 2 1
R:R:P655 R:R:S654 5.34 4 No Yes 8 7 1 1
R:R:S654 W:W:?1 6.92 4 Yes Yes 7 0 1 0
R:R:N747 R:R:P655 4.89 4 Yes No 7 8 2 1
R:R:P655 W:W:?1 12.3 4 No Yes 8 0 1 0
R:R:L813 R:R:S658 3 0 No No 7 6 2 1
R:R:S658 W:W:?1 7.79 0 No Yes 6 0 1 0
R:R:I751 R:R:Y659 8.46 0 No No 8 7 2 1
R:R:T781 R:R:Y659 6.24 0 No No 9 7 2 1
R:R:Y659 W:W:?1 7.43 0 No Yes 7 0 1 0
R:R:L744 R:R:W785 3.42 4 No Yes 8 8 1 1
R:R:L744 W:W:?1 7.18 4 No Yes 8 0 1 0
R:R:N747 R:R:W785 3.39 4 Yes Yes 7 8 2 1
R:R:S809 R:R:W785 7.41 4 No Yes 9 8 1 1
R:R:W785 W:W:?1 18.37 4 Yes Yes 8 0 1 0
R:R:F788 R:R:I791 5.02 4 No Yes 9 7 1 2
R:R:F788 R:R:S805 3.96 4 No No 9 8 1 1
R:R:F788 W:W:?1 4.91 4 No Yes 9 0 1 0
R:R:M802 R:R:Y792 5.99 4 Yes Yes 8 8 1 2
R:R:M802 R:R:V806 3.04 4 Yes No 8 8 1 1
R:R:M802 W:W:?1 8.96 4 Yes Yes 8 0 1 0
R:R:S805 R:R:V806 3.23 4 No No 8 8 1 1
R:R:S805 W:W:?1 15.57 4 No Yes 8 0 1 0
R:R:V806 W:W:?1 6.87 4 No Yes 8 0 1 0
R:R:S809 W:W:?1 8.65 4 No Yes 9 0 1 0
R:R:L635 R:R:M802 2.83 0 Yes Yes 7 8 2 1
R:R:A810 W:W:?1 2.72 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.97
Average Nodes In Shell24.00
Average Hubs In Shell8.00
Average Links In Shell30.00
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 🔍)

A 2D representation of the interactions of XQT in 8X0C
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
S:S:I621 S:S:S658 4.64 0 No Yes 8 6 2 1
S:S:L627 S:S:S654 9.01 0 No Yes 5 7 2 1
S:S:G628 S:S:S654 3.71 0 No Yes 6 7 2 1
S:S:T632 S:S:Y629 3.75 34 Yes Yes 7 8 2 2
S:S:A810 S:S:Y629 6.67 0 No Yes 7 8 1 2
S:S:T632 S:S:V806 3.17 34 Yes No 7 8 2 1
S:S:I651 S:S:M802 2.92 0 No No 7 8 2 1
S:S:P655 S:S:S654 3.56 7 No Yes 8 7 1 1
S:S:S654 X:X:?1 3.46 7 Yes Yes 7 0 1 0
S:S:N747 S:S:P655 4.89 0 No No 7 8 2 1
S:S:P655 X:X:?1 10.41 7 No Yes 8 0 1 0
S:S:L813 S:S:S658 3 0 No Yes 7 6 2 1
S:S:S658 X:X:?1 3.46 0 Yes Yes 6 0 1 0
S:S:L750 S:S:Y659 3.52 0 No Yes 9 7 2 1
S:S:I751 S:S:Y659 3.63 7 Yes Yes 8 7 2 1
S:S:M778 S:S:Y659 3.59 7 Yes Yes 9 7 2 1
S:S:T781 S:S:Y659 4.99 7 No Yes 9 7 2 1
S:S:L813 S:S:Y659 5.86 0 No Yes 7 7 2 1
S:S:Y659 X:X:?1 5.4 7 Yes Yes 7 0 1 0
S:S:L744 X:X:?1 4.78 0 No Yes 8 0 1 0
S:S:N747 S:S:W785 5.65 0 No No 7 8 2 1
S:S:I751 S:S:M778 2.92 7 Yes Yes 8 9 2 2
S:S:M778 S:S:T781 3.01 7 Yes No 9 9 2 2
S:S:S809 S:S:W785 3.71 7 No No 9 8 1 1
S:S:W785 X:X:?1 22.97 7 No Yes 8 0 1 0
S:S:L786 S:S:V789 2.98 0 No Yes 6 7 2 1
S:S:P790 S:S:V789 3.53 0 No Yes 9 7 2 1
S:S:F793 S:S:V789 3.93 0 No Yes 6 7 2 1
S:S:V789 X:X:?1 4.29 0 Yes Yes 7 0 1 0
S:S:F793 S:S:Y792 7.22 0 No Yes 6 8 2 2
S:S:M802 S:S:Y792 5.99 0 No Yes 8 8 1 2
S:S:M802 X:X:?1 8.96 0 No Yes 8 0 1 0
S:S:S805 X:X:?1 12.11 0 No Yes 8 0 1 0
S:S:V806 X:X:?1 5.15 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 9.52 7 No Yes 9 0 1 0
S:S:A810 X:X:?1 3.63 0 No Yes 7 0 1 0
S:S:G624 S:S:S654 1.86 0 No Yes 8 7 2 1
S:S:G624 S:S:S658 1.86 0 No Yes 8 6 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength7.84
Average Nodes In Shell30.00
Average Hubs In Shell10.00
Average Links In Shell38.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8X0D C Aminoacid Metabotropic Glutamate mGlu5; mGlu5 Homo Sapiens Quisqualate VU0424465 - 3.5 2024-11-06 doi.org/10.1038/s41467-024-55439-9

A 2D representation of the interactions of XQT in 8X0D
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:A810 R:R:Y629 6.67 0 No Yes 7 8 1 2
R:R:I651 R:R:L635 2.85 4 No Yes 7 7 2 2
R:R:L635 R:R:M802 2.83 4 Yes Yes 7 8 2 1
R:R:I651 R:R:M802 5.83 4 No Yes 7 8 2 1
R:R:P655 R:R:S654 3.56 4 Yes Yes 8 7 1 2
R:R:P655 R:R:Y659 4.17 4 Yes Yes 8 7 1 1
R:R:N747 R:R:P655 8.15 0 No Yes 7 8 2 1
R:R:P655 W:W:?1 11.35 4 Yes Yes 8 0 1 0
R:R:S658 W:W:?1 6.92 0 No Yes 6 0 1 0
R:R:I751 R:R:Y659 3.63 4 No Yes 8 7 2 1
R:R:W785 R:R:Y659 2.89 4 Yes Yes 8 7 1 1
R:R:Y659 W:W:?1 6.75 4 Yes Yes 7 0 1 0
R:R:L744 R:R:V740 2.98 0 No No 8 8 1 2
R:R:L744 W:W:?1 4.78 0 No Yes 8 0 1 0
R:R:N747 R:R:W785 4.52 0 No Yes 7 8 2 1
R:R:I751 R:R:W785 7.05 4 No Yes 8 8 2 1
R:R:S809 R:R:T781 3.2 4 No No 9 9 1 2
R:R:S809 R:R:W785 4.94 4 No Yes 9 8 1 1
R:R:W785 W:W:?1 20.34 4 Yes Yes 8 0 1 0
R:R:F788 W:W:?1 5.61 0 No Yes 9 0 1 0
R:R:K798 R:R:Y792 13.14 0 No Yes 6 8 2 1
R:R:T801 R:R:Y792 6.24 0 No Yes 8 8 2 1
R:R:M802 R:R:Y792 9.58 4 Yes Yes 8 8 1 1
R:R:Y792 W:W:?1 5.4 4 Yes Yes 8 0 1 0
R:R:M802 R:R:V806 3.04 4 Yes No 8 8 1 1
R:R:M802 W:W:?1 9.77 4 Yes Yes 8 0 1 0
R:R:S805 W:W:?1 12.98 0 No Yes 8 0 1 0
R:R:V806 W:W:?1 10.3 4 No Yes 8 0 1 0
R:R:S809 W:W:?1 8.65 4 No Yes 9 0 1 0
R:R:A810 W:W:?1 2.72 0 No Yes 7 0 1 0
R:R:F788 R:R:I791 2.51 0 No No 9 7 1 2
R:R:F788 R:R:F804 2.14 0 No No 9 7 1 2
R:R:G745 R:R:L744 1.71 0 No No 5 8 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.80
Average Nodes In Shell26.00
Average Hubs In Shell9.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell28.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of XQT in 8X0D
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
S:S:L627 S:S:S654 4.5 3 Yes Yes 5 7 2 1
S:S:G628 S:S:S654 3.71 0 No Yes 6 7 2 1
S:S:I651 S:S:L635 5.71 3 Yes Yes 7 7 2 2
S:S:L635 S:S:M802 2.83 3 Yes Yes 7 8 2 1
S:S:I651 S:S:M802 7.29 3 Yes Yes 7 8 2 1
S:S:P655 S:S:S654 5.34 3 Yes Yes 8 7 1 1
S:S:S654 X:X:?1 5.19 3 Yes Yes 7 0 1 0
S:S:P655 S:S:Y659 2.78 3 Yes Yes 8 7 1 1
S:S:N747 S:S:P655 8.15 0 No Yes 7 8 2 1
S:S:P655 X:X:?1 13.24 3 Yes Yes 8 0 1 0
S:S:S658 X:X:?1 7.79 0 No Yes 6 0 1 0
S:S:I751 S:S:Y659 7.25 3 Yes Yes 8 7 2 1
S:S:T781 S:S:Y659 7.49 3 Yes Yes 9 7 2 1
S:S:L813 S:S:Y659 4.69 3 Yes Yes 7 7 2 1
S:S:Y659 X:X:?1 4.73 3 Yes Yes 7 0 1 0
S:S:V740 S:S:Y792 3.79 0 No Yes 8 8 2 1
S:S:L744 X:X:?1 7.18 0 No Yes 8 0 1 0
S:S:N747 S:S:W785 4.52 0 No No 7 8 2 1
S:S:I751 S:S:T781 3.04 3 Yes Yes 8 9 2 2
S:S:I784 S:S:T781 3.04 0 Yes Yes 8 9 2 2
S:S:S809 S:S:T781 3.2 3 Yes Yes 9 9 1 2
S:S:L813 S:S:T781 2.95 3 Yes Yes 7 9 2 2
S:S:F788 S:S:I784 5.02 0 No Yes 9 8 1 2
S:S:I784 S:S:L808 9.99 0 Yes No 8 6 2 2
S:S:S809 S:S:W785 3.71 3 Yes No 9 8 1 1
S:S:W785 X:X:?1 20.34 3 No Yes 8 0 1 0
S:S:F788 S:S:I791 5.02 0 No No 9 7 1 2
S:S:F788 X:X:?1 2.81 0 No Yes 9 0 1 0
S:S:I791 S:S:T801 4.56 0 No No 7 8 2 2
S:S:F793 S:S:Y792 9.28 0 No Yes 6 8 2 1
S:S:K798 S:S:Y792 17.91 0 No Yes 6 8 2 1
S:S:T801 S:S:Y792 3.75 0 No Yes 8 8 2 1
S:S:M802 S:S:Y792 4.79 3 Yes Yes 8 8 1 1
S:S:Y792 X:X:?1 5.4 3 Yes Yes 8 0 1 0
S:S:M802 S:S:V806 3.04 3 Yes No 8 8 1 1
S:S:M802 X:X:?1 5.7 3 Yes Yes 8 0 1 0
S:S:S805 X:X:?1 11.25 0 No Yes 8 0 1 0
S:S:V806 X:X:?1 7.72 3 No Yes 8 0 1 0
S:S:L808 S:S:S809 3 0 No Yes 6 9 2 1
S:S:S809 X:X:?1 6.92 3 Yes Yes 9 0 1 0
S:S:G745 S:S:L744 1.71 0 No No 5 8 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.19
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell37.00

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 Links12.17
Average Number Of Links With An Hub4.83
Average Interaction Strength8.45
Average Nodes In Shell28.00
Average Hubs In Shell10.17
Average Links In Shell36.33
Average Links Mediated by Hubs In Shell31.67

missing image


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 🔍)