CodeYKU
Name3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Synonyms
Identifier3-cyano-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide
FormulaC23 H16 N4 O
Molecular Weight364.399
SMILESc1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4cccc(c4)C#N
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 2 Yes No 8 7 1 1
S:S:S654 X:X:?1 4.25 2 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 10.24 2 Yes Yes 8 0 1 0
S:S:P655 W:W:?1 3.72 2 Yes Yes 8 0 1 1
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 2 Yes Yes 8 7 1 1
S:S:T781 S:S:Y659 3.75 2 No Yes 9 7 2 1
S:S:Y659 X:X:?1 1.99 2 Yes Yes 7 0 1 0
S:S:L744 X:X:?1 6.27 0 No Yes 8 0 1 0
S:S:G748 S:S:I751 1.76 2 No Yes 5 8 1 1
S:S:G748 X:X:?1 3.88 2 No Yes 5 0 1 0
S:S:I751 S:S:T781 4.56 2 Yes No 8 9 1 2
S:S:I751 S:S:W785 3.52 2 Yes Yes 8 8 1 1
S:S:I751 X:X:?1 3.24 2 Yes Yes 8 0 1 0
S:S:S809 S:S:T781 3.2 0 No No 9 9 1 2
S:S:C782 S:S:W785 15.67 0 No Yes 6 8 2 1
S:S:I784 S:S:S809 3.1 0 No No 8 9 2 1
S:S:L786 S:S:W785 31.89 0 No Yes 6 8 2 1
S:S:W785 X:X:?1 28.4 2 Yes Yes 8 0 1 0
S:S:W785 W:W:?1 4.52 2 Yes Yes 8 0 1 1
S:S:F788 S:S:Y792 15.47 2 Yes Yes 9 8 1 2
S:S:F788 S:S:T801 2.59 2 Yes No 9 8 1 2
S:S:F788 S:S:M802 6.22 2 Yes No 9 8 1 2
S:S:F788 S:S:S805 9.25 2 Yes No 9 8 1 1
S:S:F788 X:X:?1 8.28 2 Yes Yes 9 0 1 0
S:S:M802 S:S:Y792 3.59 2 No Yes 8 8 2 2
S:S:S805 X:X:?1 4.25 2 No Yes 8 0 1 0
S:S:V806 X:X:?1 4.22 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 10.21 0 No Yes 9 0 1 0
S:S:A810 X:X:?1 2.68 0 No Yes 7 0 1 0
R:R:P655 R:R:S654 3.56 2 Yes No 8 7 2 2
R:R:S654 W:W:?1 4.25 2 No Yes 7 0 2 1
R:R:P655 W:W:?1 9.31 2 Yes Yes 8 0 2 1
R:R:L744 W:W:?1 6.27 0 No Yes 8 0 2 1
R:R:G748 R:R:I751 1.76 2 No Yes 5 8 2 2
R:R:G748 W:W:?1 3.88 2 No Yes 5 0 2 1
R:R:I751 R:R:W785 3.52 2 Yes Yes 8 8 2 2
R:R:I751 W:W:?1 3.24 2 Yes Yes 8 0 2 1
R:R:W785 W:W:?1 25.17 2 Yes Yes 8 0 2 1
R:R:F788 R:R:S805 9.25 2 Yes No 9 8 2 2
R:R:F788 W:W:?1 8.28 2 Yes Yes 9 0 2 1
R:R:S805 W:W:?1 4.25 2 No Yes 8 0 2 1
R:R:V806 W:W:?1 4.22 0 No Yes 8 0 2 1
R:R:S809 W:W:?1 10.21 0 No Yes 9 0 2 1
R:R:A810 W:W:?1 1.79 0 No Yes 7 0 2 1
W:W:?1 X:X:?1 22.22 2 Yes Yes 0 0 1 0
S:S:G745 S:S:L744 1.71 0 No No 5 8 2 1
S:S:L752 X:X:?1 1.57 2 No Yes 3 0 1 0
S:S:L752 W:W:?1 1.57 2 No Yes 3 0 1 1
R:R:L752 W:W:?1 1.57 0 No Yes 3 0 2 1
S:S:A813 X:X:?1 0.89 0 No Yes 7 0 1 0
R:R:A813 W:W:?1 0.89 0 No Yes 7 0 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.51
Average Nodes In Shell43.00
Average Hubs In Shell13.00
Average Links In Shell58.00
Average Links Mediated by Hubs In Shell53.00
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
S:S:G652 S:S:P655 4.06 0 No Yes 5 8 2 1
S:S:P655 S:S:S654 3.56 2 Yes No 8 7 1 2
S:S:S654 X:X:?1 4.25 2 No Yes 7 0 2 1
S:S:N747 S:S:P655 6.52 0 No Yes 7 8 2 1
S:S:P655 X:X:?1 10.24 2 Yes Yes 8 0 1 1
S:S:P655 W:W:?1 3.72 2 Yes Yes 8 0 1 0
S:S:I751 S:S:Y659 4.84 2 Yes Yes 8 7 2 2
S:S:Y659 X:X:?1 1.99 2 Yes Yes 7 0 2 1
S:S:L744 X:X:?1 6.27 0 No Yes 8 0 2 1
S:S:G748 S:S:I751 1.76 2 No Yes 5 8 2 2
S:S:G748 X:X:?1 3.88 2 No Yes 5 0 2 1
S:S:I751 S:S:W785 3.52 2 Yes Yes 8 8 2 1
S:S:I751 X:X:?1 3.24 2 Yes Yes 8 0 2 1
S:S:C782 S:S:W785 15.67 0 No Yes 6 8 2 1
S:S:L786 S:S:W785 31.89 0 No Yes 6 8 2 1
S:S:W785 X:X:?1 28.4 2 Yes Yes 8 0 1 1
S:S:W785 W:W:?1 4.52 2 Yes Yes 8 0 1 0
S:S:F788 S:S:S805 9.25 2 Yes No 9 8 2 2
S:S:F788 X:X:?1 8.28 2 Yes Yes 9 0 2 1
S:S:S805 X:X:?1 4.25 2 No Yes 8 0 2 1
S:S:V806 X:X:?1 4.22 0 No Yes 8 0 2 1
S:S:S809 X:X:?1 10.21 0 No Yes 9 0 2 1
S:S:A810 X:X:?1 2.68 0 No Yes 7 0 2 1
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 2 Yes No 8 7 1 1
R:R:S654 W:W:?1 4.25 2 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 9.31 2 Yes Yes 8 0 1 0
R:R:I751 R:R:Y659 6.04 2 Yes Yes 8 7 1 2
R:R:T781 R:R:Y659 3.75 2 Yes Yes 9 7 2 2
R:R:L744 W:W:?1 6.27 0 No Yes 8 0 1 0
R:R:G748 R:R:I751 1.76 2 No Yes 5 8 1 1
R:R:G748 W:W:?1 3.88 2 No Yes 5 0 1 0
R:R:I751 R:R:T781 4.56 2 Yes Yes 8 9 1 2
R:R:I751 R:R:W785 3.52 2 Yes Yes 8 8 1 1
R:R:I751 W:W:?1 3.24 2 Yes Yes 8 0 1 0
R:R:L752 R:R:T755 2.95 0 No No 3 8 1 2
R:R:S809 R:R:T781 3.2 0 No Yes 9 9 1 2
R:R:C782 R:R:W785 15.67 0 No Yes 6 8 2 1
R:R:L786 R:R:W785 31.89 0 No Yes 6 8 2 1
R:R:W785 W:W:?1 25.17 2 Yes Yes 8 0 1 0
R:R:F788 R:R:Y792 15.47 2 Yes Yes 9 8 1 2
R:R:F788 R:R:M802 6.22 2 Yes No 9 8 1 2
R:R:F788 R:R:S805 9.25 2 Yes No 9 8 1 1
R:R:F788 W:W:?1 8.28 2 Yes Yes 9 0 1 0
R:R:M802 R:R:Y792 3.59 2 No Yes 8 8 2 2
R:R:S805 W:W:?1 4.25 2 No Yes 8 0 1 0
R:R:V806 W:W:?1 4.22 0 No Yes 8 0 1 0
R:R:S809 W:W:?1 10.21 0 No Yes 9 0 1 0
R:R:A810 W:W:?1 1.79 0 No Yes 7 0 1 0
W:W:?1 X:X:?1 22.22 2 Yes Yes 0 0 0 1
R:R:G745 R:R:L744 1.71 0 No No 5 8 2 1
S:S:L752 X:X:?1 1.57 2 No Yes 3 0 1 1
S:S:L752 W:W:?1 1.57 2 No Yes 3 0 1 0
R:R:L752 W:W:?1 1.57 0 No Yes 3 0 1 0
R:R:I784 R:R:S805 1.55 0 No No 8 8 2 1
R:R:L744 R:R:V789 1.49 0 No No 8 7 1 2
S:S:A813 X:X:?1 0.89 0 No Yes 7 0 2 1
R:R:A813 W:W:?1 0.89 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub7.00
Average Interaction Strength6.79
Average Nodes In Shell47.00
Average Hubs In Shell15.00
Average Links In Shell62.00
Average Links Mediated by Hubs In Shell56.00
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:Y629 3.63 5 Yes Yes 8 8 1 2
S:S:I625 S:S:S658 3.1 5 Yes No 8 6 1 2
S:S:I625 S:S:L814 15.7 5 Yes Yes 8 8 1 2
S:S:I625 X:X:?1 2.99 5 Yes Yes 8 0 1 0
S:S:A810 S:S:Y629 6.67 0 No Yes 7 8 1 2
S:S:L814 S:S:Y629 4.69 5 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 18.36 0 No Yes 8 0 1 0
S:S:T781 S:S:Y659 6.24 5 No No 9 7 1 1
S:S:Y659 X:X:?1 4.1 5 No Yes 7 0 1 0
S:S:L744 S:S:W785 4.56 5 No No 8 8 1 1
S:S:L744 X:X:?1 6.77 5 No Yes 8 0 1 0
S:S:N747 X:X:?1 2.88 0 No Yes 7 0 1 0
S:S:I751 S:S:L752 4.28 0 Yes No 8 3 1 2
S:S:I751 S:S:M778 5.83 0 Yes No 8 9 1 2
S:S:I751 X:X:?1 8.97 0 Yes Yes 8 0 1 0
S:S:T781 X:X:?1 8.24 5 No Yes 9 0 1 0
S:S:I784 S:S:S809 4.64 0 No No 8 9 2 1
S:S:V789 S:S:W785 11.03 0 No No 7 8 2 1
S:S:W785 X:X:?1 23.87 5 No Yes 8 0 1 0
S:S:F788 S:S:Y792 52.61 5 Yes Yes 9 8 1 2
S:S:F788 S:S:T801 10.38 5 Yes Yes 9 8 1 2
S:S:F788 S:S:M802 6.22 5 Yes No 9 8 1 2
S:S:F788 S:S:S805 9.25 5 Yes No 9 8 1 1
S:S:F788 X:X:?1 4.25 5 Yes Yes 9 0 1 0
S:S:T801 S:S:Y792 14.98 5 Yes Yes 8 8 2 2
S:S:S805 S:S:Y792 6.36 5 No Yes 8 8 1 2
S:S:S805 X:X:?1 6.29 5 No Yes 8 0 1 0
S:S:V806 X:X:?1 6.25 0 No Yes 8 0 1 0
S:S:S809 X:X:?1 14.69 0 No Yes 9 0 1 0
S:S:A810 X:X:?1 3.3 0 No Yes 7 0 1 0
S:S:G748 S:S:I751 1.76 0 No Yes 5 8 2 1
S:S:A813 S:S:I625 1.62 0 No Yes 7 8 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.54
Average Nodes In Shell27.00
Average Hubs In Shell8.00
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 🔍)
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub5.33
Average Interaction Strength7.61
Average Nodes In Shell39.00
Average Hubs In Shell12.00
Average Links In Shell51.00
Average Links Mediated by Hubs In Shell45.67

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 🔍)