Code51E
Name3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Synonyms
Identifier3-chloranyl-5-[6-(5-fluoranylpyridin-2-yl)pyrimidin-4-yl]benzenecarbonitrile
FormulaC16 H8 Cl F N4
Molecular Weight310.713
SMILESc1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N
PubChem86763358
Formal Charge0
Total Atoms30
Total Chiral Atoms0
Total Bonds32
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
5CGD C Aminoacid Metabotropic glutamate mGlu5 Homo sapiens - HTL14242 - 2.6 2015-08-12 10.1021/acs.jmedchem.5b00892

A 2D representation of the interactions of 51E in 5CGD
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:I621 R:R:S658 3.1 0 No No 8 6 2 1
R:R:I625 R:R:Y629 3.63 0 No Yes 8 8 1 2
R:R:I625 R:R:L814 4.28 0 No Yes 8 8 1 2
R:R:I625 W:W:?5 4.93 0 No Yes 8 0 1 0
R:R:L627 R:R:S654 6.01 0 No No 5 7 2 1
R:R:G628 R:R:S654 3.71 1 No No 6 7 1 1
R:R:G628 W:W:?5 2.95 1 No Yes 6 0 1 0
R:R:A810 R:R:Y629 5.34 0 No Yes 7 8 1 2
R:R:L635 R:R:M802 4.24 0 No Yes 7 8 2 1
R:R:I651 R:R:M802 7.29 1 No Yes 7 8 1 1
R:R:I651 W:W:?5 4.11 1 No Yes 7 0 1 0
R:R:S654 W:W:?5 5.19 1 No Yes 7 0 1 0
R:R:N747 R:R:P655 11.4 1 No Yes 7 8 2 1
R:R:P655 R:R:W785 5.4 1 Yes Yes 8 8 1 1
R:R:P655 W:W:?5 17.02 1 Yes Yes 8 0 1 0
R:R:S658 W:W:?5 6.05 0 No Yes 6 0 1 0
R:R:I751 R:R:Y659 10.88 1 Yes Yes 8 7 2 1
R:R:T781 R:R:Y659 6.24 1 No Yes 9 7 2 1
R:R:W785 R:R:Y659 9.65 1 Yes Yes 8 7 1 1
R:R:S809 R:R:Y659 3.82 1 No Yes 9 7 1 1
R:R:Y659 W:W:?5 4.72 1 Yes Yes 7 0 1 0
R:R:F788 R:R:L744 3.65 1 Yes No 9 8 1 1
R:R:L744 W:W:?5 3.19 1 No Yes 8 0 1 0
R:R:N747 R:R:W785 6.78 1 No Yes 7 8 2 1
R:R:I751 R:R:T781 4.56 1 Yes No 8 9 2 2
R:R:I751 R:R:W785 11.74 1 Yes Yes 8 8 2 1
R:R:S809 R:R:W785 6.18 1 No Yes 9 8 1 1
R:R:W785 W:W:?5 20.33 1 Yes Yes 8 0 1 0
R:R:F788 R:R:Y792 13.41 1 Yes Yes 9 8 1 2
R:R:F788 R:R:M802 4.98 1 Yes Yes 9 8 1 1
R:R:F788 R:R:S805 5.28 1 Yes No 9 8 1 2
R:R:F788 W:W:?5 13.32 1 Yes Yes 9 0 1 0
R:R:M802 R:R:Y792 7.18 1 Yes Yes 8 8 1 2
R:R:M802 R:R:V806 3.04 1 Yes No 8 8 1 1
R:R:M802 W:W:?5 4.88 1 Yes Yes 8 0 1 0
R:R:V806 W:W:?5 13.72 1 No Yes 8 0 1 0
R:R:S809 W:W:?5 9.51 1 No Yes 9 0 1 0
R:R:A810 W:W:?5 4.54 0 No Yes 7 0 1 0
R:R:A813 W:W:?5 2.72 0 No Yes 7 0 1 0
R:R:G652 R:R:P655 2.03 0 No Yes 5 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 Links15.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.81
Average Nodes In Shell29.00
Average Hubs In Shell10.00
Average Links In Shell42.00
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 Links15.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.81
Average Nodes In Shell29.00
Average Hubs In Shell10.00
Average Links In Shell42.00
Average Links Mediated by Hubs In Shell37.00

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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 🔍)