CodeYKU
Name3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Synonyms
Identifier
FormulaC23 H16 N4 O
Molecular Weight364.399
SMILES
PubChem11245456
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds47
Total Aromatic Bonds23
Networks2
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This ligand is also present in the following 2 networks:

Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8T6J C Aminoacid Metabotropic Glutamate mGlu5; mGlu5 Homo Sapiens - CDPPB - 3.5 2023-10-11 10.1101/2023.08.29.555158

A 2D representation of the interactions of YKU in 8T6J
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:G628 S:S:S654 3.71 0 No No 6 7 2 1
S:S:G628 S:S:V806 1.84 0 No No 6 8 2 1
S:S:A810 S:S:Y629 5.34 0 No Yes 7 8 1 2
S:S:G652 S:S:P655 4.06 0 No Yes 5 8 2 1
S:S:P655 S:S:S654 3.56 25 Yes No 8 7 1 1
S:S:S654 X:X:?1 5.64 25 No Yes 7 0 1 0
S:S:N747 S:S:P655 6.52 0 No Yes 7 8 2 1
S:S:P655 X:X:?1 13.57 25 Yes Yes 8 0 1 0
S:S:S658 S:S:Y659 2.54 0 No Yes 6 7 2 1
S:S:L750 S:S:Y659 2.34 0 No Yes 9 7 2 1
S:S:I751 S:S:Y659 4.84 25 No Yes 8 7 1 1
S:S:Y659 X:X:?1 2.64 25 Yes Yes 7 0 1 0
S:S:L744 X:X:?1 8.32 0 No Yes 8 0 1 0
S:S:G748 S:S:I751 1.76 25 No No 5 8 1 1
S:S:G748 X:X:?1 5.14 25 No Yes 5 0 1 0
S:S:I751 X:X:?1 4.29 25 No Yes 8 0 1 0
S:S:L752 X:X:?1 2.08 0 No Yes 3 0 1 0
S:S:S805 X:X:?1 5.64 0 No Yes 8 0 1 0
S:S:V806 X:X:?1 5.6 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 13.54 0 No Yes 9 0 1 0
S:S:A810 X:X:?1 3.55 0 No Yes 7 0 1 0
S:S:G745 S:S:L744 1.71 0 No No 5 8 2 1
S:S:A813 X:X:?1 1.18 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub2.00
Average Interaction Strength5.93
Average Nodes In Shell20.00
Average Hubs In Shell4.00
Average Links In Shell23.00
Average Links Mediated by Hubs In Shell19.00

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 YKU in 8T6J
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:G628 R:R:S654 3.71 0 No No 6 7 2 1
R:R:G628 R:R:V806 1.84 0 No No 6 8 2 1
R:R:A810 R:R:Y629 4 0 No Yes 7 8 1 2
R:R:G652 R:R:P655 4.06 0 No Yes 5 8 2 1
R:R:P655 R:R:S654 3.56 14 Yes No 8 7 1 1
R:R:S654 W:W:?1 5.64 14 No Yes 7 0 1 0
R:R:N747 R:R:P655 6.52 0 No Yes 7 8 2 1
R:R:P655 W:W:?1 12.34 14 Yes Yes 8 0 1 0
R:R:S658 R:R:Y659 3.82 0 No Yes 6 7 2 1
R:R:L750 R:R:Y659 2.34 0 No Yes 9 7 2 1
R:R:I751 R:R:Y659 6.04 14 No Yes 8 7 1 1
R:R:Y659 W:W:?1 1.76 14 Yes Yes 7 0 1 0
R:R:L744 W:W:?1 8.32 0 No Yes 8 0 1 0
R:R:G748 R:R:I751 1.76 14 No No 5 8 1 1
R:R:G748 W:W:?1 5.14 14 No Yes 5 0 1 0
R:R:I751 W:W:?1 4.29 14 No Yes 8 0 1 0
R:R:L752 R:R:T755 2.95 14 No No 3 8 1 2
R:R:F756 R:R:L752 2.44 14 No No 4 3 2 1
R:R:L752 W:W:?1 2.08 14 No Yes 3 0 1 0
R:R:F756 R:R:T755 3.89 14 No No 4 8 2 2
R:R:S805 W:W:?1 5.64 0 No Yes 8 0 1 0
R:R:V806 W:W:?1 5.6 0 No Yes 8 0 1 0
R:R:S809 W:W:?1 13.54 0 No Yes 9 0 1 0
R:R:A810 W:W:?1 2.37 0 No Yes 7 0 1 0
R:R:G745 R:R:L744 1.71 0 No No 5 8 2 1
R:R:A813 W:W:?1 1.18 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub2.00
Average Interaction Strength5.66
Average Nodes In Shell22.00
Average Hubs In Shell4.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell19.00

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
8TAO C Aminoacid Metabotropic Glutamate mGlu5; mGlu5 Homo Sapiens Quisqualate CDPPB - 2.9 2023-10-11 10.1101/2023.08.29.555158

A 2D representation of the interactions of YKU in 8TAO
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 4.56 4 Yes No 8 7 1 2
S:S:L814 S:S:T594 4.42 4 Yes No 8 7 2 2
S:S:I625 S:S:Y629 3.63 4 Yes Yes 8 8 1 2
S:S:A810 S:S:I625 3.25 4 No Yes 7 8 1 1
S:S:I625 S:S:L814 17.13 4 Yes Yes 8 8 1 2
S:S:I625 X:X:?1 3.22 4 Yes Yes 8 0 1 0
S:S:A810 S:S:Y629 6.67 4 No Yes 7 8 1 2
S:S:L814 S:S:Y629 4.69 4 Yes Yes 8 8 2 2
S:S:P655 S:S:S654 3.56 0 No No 8 7 1 2
S:S:P655 X:X:?1 19.74 0 No Yes 8 0 1 0
S:S:T781 S:S:Y659 6.24 4 No No 9 7 1 1
S:S:Y659 X:X:?1 4.4 4 No Yes 7 0 1 0
S:S:L744 S:S:W785 4.56 4 No Yes 8 8 1 1
S:S:L744 X:X:?1 7.28 4 No Yes 8 0 1 0
S:S:N747 X:X:?1 3.09 0 No Yes 7 0 1 0
S:S:I751 S:S:M778 5.83 0 Yes No 8 9 1 2
S:S:I751 X:X:?1 8.58 0 Yes Yes 8 0 1 0
S:S:T781 X:X:?1 8.86 4 No Yes 9 0 1 0
S:S:I784 S:S:S809 4.64 0 No No 8 9 2 1
S:S:F788 S:S:W785 8.02 4 Yes Yes 9 8 1 1
S:S:V789 S:S:W785 11.03 4 No Yes 7 8 2 1
S:S:W785 S:S:Y792 2.89 4 Yes Yes 8 8 1 2
S:S:W785 X:X:?1 25.67 4 Yes Yes 8 0 1 0
S:S:F788 S:S:Y792 23.73 4 Yes Yes 9 8 1 2
S:S:F788 S:S:T801 3.89 4 Yes No 9 8 1 2
S:S:F788 S:S:S805 5.28 4 Yes No 9 8 1 1
S:S:F788 X:X:?1 7.32 4 Yes Yes 9 0 1 0
S:S:V789 S:S:Y792 3.79 4 No Yes 7 8 2 2
S:S:S805 X:X:?1 6.77 4 No Yes 8 0 1 0
S:S:V806 X:X:?1 6.72 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 15.79 0 No Yes 9 0 1 0
S:S:A810 X:X:?1 3.55 4 No Yes 7 0 1 0
S:S:F788 S:S:M802 2.49 4 Yes No 9 8 1 2
S:S:L750 S:S:Y659 2.34 0 No No 9 7 2 1
S:S:G748 S:S:I751 1.76 0 No Yes 5 8 2 1
S:S:I751 S:S:L752 1.43 0 Yes No 8 3 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.31
Average Nodes In Shell27.00
Average Hubs In Shell8.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell32.00

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 Links12.33
Average Number Of Links With An Hub2.67
Average Interaction Strength6.97
Average Nodes In Shell23.00
Average Hubs In Shell5.33
Average Links In Shell28.33
Average Links Mediated by Hubs In Shell23.33

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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 🔍)