Code51D
Name3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Synonyms
Identifier3-chloranyl-4-fluoranyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzenecarbonitrile
FormulaC14 H7 Cl F N5
Molecular Weight299.69
SMILESc1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N
PubChem86280685
Formal Charge0
Total Atoms28
Total Chiral Atoms0
Total Bonds30
Total Aromatic Bonds17
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
5CGC C Aminoacid Metabotropic glutamate mGlu5 Homo sapiens - HTL14242 - 3.1 2015-08-12 10.1021/acs.jmedchem.5b00892

A 2D representation of the interactions of 51D in 5CGC
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:L627 R:R:S654 4.5 0 No Yes 5 7 2 1
R:R:G628 R:R:S654 3.71 1 No Yes 6 7 1 1
R:R:G628 W:W:?4006 4.96 1 No Yes 6 0 1 0
R:R:A810 R:R:Y629 5.34 0 No Yes 7 8 1 2
R:R:I651 R:R:L635 4.28 1 No Yes 7 7 1 2
R:R:L635 R:R:M802 4.24 1 Yes 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:?4006 4.96 1 No Yes 7 0 1 0
R:R:P655 R:R:S654 3.56 1 Yes Yes 8 7 1 1
R:R:S654 W:W:?4006 5.22 1 Yes Yes 7 0 1 0
R:R:N747 R:R:P655 9.77 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:?4006 18.09 1 Yes Yes 8 0 1 0
R:R:S658 W:W:?4006 3.48 0 No Yes 6 0 1 0
R:R:I751 R:R:Y659 8.46 1 Yes Yes 8 7 2 2
R:R:W785 R:R:Y659 4.82 1 Yes Yes 8 7 1 2
R:R:S809 R:R:Y659 3.82 1 No Yes 9 7 1 2
R:R:F788 R:R:L744 4.87 1 Yes No 9 8 1 1
R:R:L744 W:W:?4006 4.81 1 No Yes 8 0 1 0
R:R:N747 R:R:W785 5.65 1 No Yes 7 8 2 1
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:?4006 22.45 1 Yes Yes 8 0 1 0
R:R:F788 R:R:Y792 14.44 1 Yes Yes 9 8 1 2
R:R:F788 R:R:M802 3.73 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:?4006 13.41 1 Yes Yes 9 0 1 0
R:R:M802 R:R:Y792 5.99 1 Yes Yes 8 8 1 2
R:R:M802 W:W:?4006 3.28 1 Yes Yes 8 0 1 0
R:R:V806 W:W:?4006 15.54 0 No Yes 8 0 1 0
R:R:S809 W:W:?4006 7.83 1 No Yes 9 0 1 0
R:R:A810 W:W:?4006 4.57 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:G624 R:R:S658 1.86 0 No No 8 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 Strength9.05
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell33.00
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 Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.05
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell33.00

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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 🔍)