CodeJ9R
Name4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
Synonyms
Identifier
FormulaC20 H20 F3 N5 O2
Molecular Weight419.4
SMILES
PubChem117641885
Formal Charge0
Total Atoms50
Total Chiral Atoms1
Total Bonds53
Total Aromatic Bonds16
Networks2
 missing image

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
7EPE C Aminoacid Metabotropic Glutamate mGlu2; mGlu2 Homo Sapiens - NAM563 - 2.5 2021-06-23 doi.org/10.1038/s41586-021-03641-w

A 2D representation of the interactions of J9R in 7EPE
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:F623 R:R:M794 11.2 0 Yes No 8 9 2 1
R:R:F623 R:R:V798 3.93 0 Yes No 8 8 2 2
R:R:L639 W:W:?1 17.99 0 No Yes 8 0 1 0
R:R:G640 R:R:Q690 6.58 0 No Yes 6 9 1 2
R:R:G640 W:W:?1 3.71 0 No Yes 6 0 1 0
R:R:F643 R:R:Y647 10.32 1 Yes Yes 8 6 1 2
R:R:F643 R:R:N735 6.04 1 Yes Yes 8 7 1 1
R:R:F643 R:R:W773 15.03 1 Yes Yes 8 9 1 1
R:R:F643 R:R:V798 3.93 1 Yes No 8 8 1 2
R:R:F643 R:R:S801 5.28 1 Yes No 8 9 1 2
R:R:F643 W:W:?1 14.95 1 Yes Yes 8 0 1 0
R:R:Q690 R:R:S644 11.55 1 Yes No 9 8 2 2
R:R:N735 R:R:S644 5.96 1 Yes No 7 8 1 2
R:R:I739 R:R:Y647 12.09 1 No Yes 8 6 2 2
R:R:W773 R:R:Y647 9.65 1 Yes Yes 9 6 1 2
R:R:Q690 R:R:S731 8.66 1 Yes No 9 7 2 1
R:R:N735 R:R:Q690 5.28 1 Yes Yes 7 9 1 2
R:R:D725 W:W:?1 5.88 0 No Yes 4 0 1 0
R:R:S731 W:W:?1 4.34 0 No Yes 7 0 1 0
R:R:L732 R:R:L777 5.54 1 No No 8 7 1 1
R:R:L732 W:W:?1 17.99 1 No Yes 8 0 1 0
R:R:N735 W:W:?1 4.96 1 Yes Yes 7 0 1 0
R:R:I739 R:R:W773 10.57 1 No Yes 8 9 2 1
R:R:W773 W:W:?1 18.1 1 Yes Yes 9 0 1 0
R:R:F776 R:R:F780 4.29 1 Yes Yes 9 8 2 1
R:R:F776 R:R:S797 10.57 1 Yes No 9 9 2 1
R:R:L777 W:W:?1 5 1 No Yes 7 0 1 0
R:R:F780 R:R:Q790 5.86 1 Yes No 8 7 1 2
R:R:F780 R:R:T793 7.78 1 Yes No 8 8 1 2
R:R:F780 R:R:M794 7.46 1 Yes No 8 9 1 1
R:R:F780 R:R:S797 5.28 1 Yes No 8 9 1 1
R:R:F780 W:W:?1 16.71 1 Yes Yes 8 0 1 0
R:R:Y781 W:W:?1 4.23 0 No Yes 6 0 1 0
R:R:M794 W:W:?1 6.13 1 No Yes 9 0 1 0
R:R:S797 W:W:?1 8.68 1 No Yes 9 0 1 0
R:R:L729 W:W:?1 3 0 No Yes 5 0 1 0
R:R:L732 R:R:V736 2.98 1 No No 8 5 1 2
R:R:L777 R:R:P778 1.64 1 No No 7 8 1 2
R:R:V782 R:R:Y781 1.26 0 No No 8 6 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.40
Average Nodes In Shell28.00
Average Hubs In Shell9.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell35.00
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
8JD0 C Aminoacid Metabotropic Glutamate mGlu2; mGlu3 Homo Sapiens Glutamate NAM563 - 3.3 2023-06-21 doi.org/10.1038/s41422-023-00830-2

A 2D representation of the interactions of J9R in 8JD0
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:F623 R:R:M619 4.98 3 Yes No 8 7 2 2
R:R:L639 R:R:M619 8.48 3 No No 8 7 1 2
R:R:F623 R:R:L639 6.09 3 Yes No 8 8 2 1
R:R:F623 R:R:M794 3.73 3 Yes Yes 8 9 2 1
R:R:M728 R:R:R636 3.72 0 No Yes 7 8 1 2
R:R:L639 W:W:?1 10 3 No Yes 8 0 1 0
R:R:G640 W:W:?1 3.71 0 No Yes 6 0 1 0
R:R:C646 R:R:F643 4.19 3 No Yes 6 8 2 1
R:R:F643 R:R:Y647 14.44 3 Yes Yes 8 6 1 2
R:R:F643 R:R:S801 5.28 3 Yes No 8 9 1 2
R:R:F643 W:W:?1 14.95 3 Yes Yes 8 0 1 0
R:R:C646 R:R:Y647 4.03 3 No Yes 6 6 2 2
R:R:H723 R:R:M728 14.44 0 No No 5 7 2 1
R:R:M728 W:W:?1 10.21 0 No Yes 7 0 1 0
R:R:L732 R:R:W773 10.25 0 No Yes 8 9 2 1
R:R:N735 W:W:?1 15.87 0 No Yes 7 0 1 0
R:R:I772 R:R:S797 4.64 0 Yes No 8 9 1 2
R:R:I772 W:W:?1 6.19 0 Yes Yes 8 0 1 0
R:R:F776 R:R:W773 4.01 3 Yes Yes 9 9 1 1
R:R:L777 R:R:W773 14.81 3 Yes Yes 7 9 1 1
R:R:W773 W:W:?1 7.4 3 Yes Yes 9 0 1 0
R:R:F776 R:R:F780 4.29 3 Yes Yes 9 8 1 1
R:R:F776 R:R:T793 5.19 3 Yes No 9 8 1 2
R:R:F776 R:R:M794 4.98 3 Yes Yes 9 9 1 1
R:R:F776 W:W:?1 19.35 3 Yes Yes 9 0 1 0
R:R:L777 R:R:P778 4.93 3 Yes No 7 8 1 2
R:R:L777 R:R:Y781 9.38 3 Yes No 7 6 1 2
R:R:L777 W:W:?1 4 3 Yes Yes 7 0 1 0
R:R:F780 R:R:S784 6.61 3 Yes No 8 6 1 2
R:R:F780 W:W:?1 34.31 3 Yes Yes 8 0 1 0
R:R:M794 R:R:Q790 4.08 3 Yes No 9 7 1 2
R:R:M794 W:W:?1 7.15 3 Yes Yes 9 0 1 0
R:R:G640 R:R:Q690 3.29 0 No Yes 6 9 1 2
R:R:I772 R:R:L800 2.85 0 Yes No 8 6 1 2
R:R:D725 R:R:F780 2.39 0 No Yes 4 8 2 1
R:R:I772 R:R:T768 1.52 0 Yes No 8 8 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength12.10
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell36.00
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 🔍)
StatisticsValue
Average Number Of Links12.50
Average Number Of Links With An Hub5.50
Average Interaction Strength10.75
Average Nodes In Shell29.00
Average Hubs In Shell10.50
Average Links In Shell37.50
Average Links Mediated by Hubs In Shell34.50

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 🔍)