CodeJ9R
Name4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
Synonyms
Identifier4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
FormulaC20 H20 F3 N5 O2
Molecular Weight419.4
SMILESCn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N
PubChem117641885
Formal Charge0
Total Atoms50
Total Chiral Atoms1
Total Bonds53
Total Aromatic Bonds16
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
7EPE C Aminoacid Metabotropic glutamate mGlu Homo sapiens - NAM563 - 2.5 2021-06-23 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 15.32 0 No Yes 8 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 12.73 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 5.01 0 No Yes 4 0 1 0
R:R:S731 W:W:?1 3.69 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 15.32 1 No Yes 8 0 1 0
R:R:N735 W:W:?1 4.22 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 15.41 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 4.26 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 14.23 1 Yes Yes 8 0 1 0
R:R:Y781 W:W:?1 3.6 0 No Yes 6 0 1 0
R:R:M794 W:W:?1 5.22 1 No Yes 9 0 1 0
R:R:S797 W:W:?1 7.39 1 No Yes 9 0 1 0
R:R:L732 R:R:V736 2.98 1 No No 8 5 1 2
R:R:L729 W:W:?1 2.55 0 No Yes 5 0 1 0
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 Links13.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.38
Average Nodes In Shell27.00
Average Hubs In Shell9.00
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 🔍)
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 J9R - 3.3 2023-06-21 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:L639 6.09 0 Yes No 8 8 2 1
R:R:F623 R:R:M794 3.73 0 Yes Yes 8 9 2 1
R:R:L639 W:W:?1 8.51 0 No Yes 8 0 1 0
R:R:G640 W:W:?1 3.16 0 No Yes 6 0 1 0
R:R:C646 R:R:F643 4.19 4 No Yes 6 8 2 1
R:R:F643 R:R:Y647 14.44 4 Yes No 8 6 1 2
R:R:F643 R:R:S801 5.28 4 Yes No 8 9 1 2
R:R:F643 W:W:?1 12.73 4 Yes Yes 8 0 1 0
R:R:C646 R:R:Y647 4.03 4 No No 6 6 2 2
R:R:T769 R:R:Y647 7.49 0 No No 8 6 1 2
R:R:N735 R:R:Q690 3.96 4 Yes Yes 7 9 1 2
R:R:H723 R:R:M728 9.19 0 No No 5 7 2 1
R:R:M728 W:W:?1 8.69 0 No Yes 7 0 1 0
R:R:L729 R:R:L732 4.15 4 No Yes 5 8 1 1
R:R:L729 W:W:?1 7.66 4 No Yes 5 0 1 0
R:R:N735 R:R:S731 2.98 4 Yes No 7 7 1 2
R:R:L732 R:R:N735 2.75 4 Yes Yes 8 7 1 1
R:R:L732 R:R:V736 2.98 4 Yes No 8 5 1 2
R:R:L732 R:R:W773 7.97 4 Yes No 8 9 1 2
R:R:L732 W:W:?1 5.96 4 Yes Yes 8 0 1 0
R:R:N735 W:W:?1 13.51 4 Yes Yes 7 0 1 0
R:R:I739 R:R:T769 3.04 0 No No 8 8 2 1
R:R:T769 W:W:?1 3.63 0 No Yes 8 0 1 0
R:R:I772 W:W:?1 3.51 0 No Yes 8 0 1 0
R:R:F776 R:R:F780 43.94 4 Yes Yes 9 8 1 1
R:R:F776 R:R:Q790 11.71 4 Yes Yes 9 7 1 2
R:R:F776 R:R:T793 6.49 4 Yes No 9 8 1 2
R:R:F776 R:R:M794 9.95 4 Yes Yes 9 9 1 1
R:R:F776 W:W:?1 15.73 4 Yes Yes 9 0 1 0
R:R:L777 R:R:P778 3.28 0 No No 7 8 1 2
R:R:L777 R:R:Y781 5.86 0 No No 7 6 1 2
R:R:L777 W:W:?1 3.41 0 No Yes 7 0 1 0
R:R:F780 R:R:Q790 15.23 4 Yes Yes 8 7 1 2
R:R:F780 R:R:M794 4.98 4 Yes Yes 8 9 1 1
R:R:F780 W:W:?1 40.45 4 Yes Yes 8 0 1 0
R:R:Q790 R:R:T793 7.09 4 Yes No 7 8 2 2
R:R:M794 R:R:Q790 5.44 4 Yes Yes 9 7 1 2
R:R:M794 W:W:?1 6.09 4 Yes Yes 9 0 1 0
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.23
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell38.00
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 Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.31
Average Nodes In Shell27.50
Average Hubs In Shell9.50
Average Links In Shell37.50
Average Links Mediated by Hubs In Shell32.50

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 🔍)