CodeFM9
Name4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
Synonyms
Identifier4-fluoranyl-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
FormulaC18 H18 F N5 O S
Molecular Weight371.432
SMILESCC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F
PubChem16660135
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds46
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
4OR2 C Aminoacid Metabotropic glutamate mGlu1; mGlu1 Homo sapiens - FITM - 2.8 2014-03-19 10.1126/science.1249489

A 2D representation of the interactions of FM9 in 4OR2
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:C644 R:R:V664 5.12 2 Yes Yes 6 8 2 1
R:R:C644 R:R:V819 3.42 2 Yes No 6 9 2 2
R:R:L648 R:R:Q660 7.99 2 Yes Yes 7 8 2 1
R:R:L648 R:R:V664 4.47 2 Yes Yes 7 8 2 1
R:R:L648 R:R:T815 5.9 2 Yes Yes 7 8 2 1
R:R:C746 R:R:Q660 9.16 3 No Yes 9 8 2 1
R:R:Q660 W:W:?1 3.38 0 Yes Yes 8 0 1 0
R:R:R661 R:R:T748 10.35 7 No No 8 6 2 1
R:R:T815 R:R:V664 4.76 2 Yes Yes 8 8 1 1
R:R:V664 R:R:V819 3.21 2 Yes No 8 9 1 2
R:R:V664 W:W:?1 11.36 2 Yes Yes 8 0 1 0
R:R:N760 R:R:S668 5.96 0 No No 8 8 1 2
R:R:Q717 R:R:V721 4.3 2 Yes No 9 7 2 2
R:R:P756 R:R:Q717 4.74 2 No Yes 8 9 1 2
R:R:N760 R:R:Q717 6.6 0 No Yes 8 9 1 2
R:R:P756 R:R:V721 3.53 2 No No 8 7 1 2
R:R:V753 R:R:Y805 12.62 2 No Yes 7 9 1 1
R:R:V753 W:W:?1 12.3 2 No Yes 7 0 1 0
R:R:P756 W:W:?1 4.17 2 No Yes 8 0 1 0
R:R:L757 R:R:W798 7.97 2 No Yes 7 9 1 1
R:R:F801 R:R:L757 6.09 2 Yes No 9 7 1 1
R:R:L757 W:W:?1 11.43 2 No Yes 7 0 1 0
R:R:N760 W:W:?1 6.11 0 No Yes 8 0 1 0
R:R:G761 R:R:I764 3.53 2 No Yes 6 8 2 2
R:R:G761 R:R:W798 7.04 2 No Yes 6 9 2 1
R:R:I764 R:R:W798 4.7 2 Yes Yes 8 9 2 1
R:R:I797 R:R:T793 3.04 2 No No 9 8 1 2
R:R:I797 R:R:S822 3.1 2 No No 9 9 1 1
R:R:I797 W:W:?1 3.63 2 No Yes 9 0 1 0
R:R:L799 R:R:W798 3.42 0 No Yes 6 9 2 1
R:R:V802 R:R:W798 4.9 0 No Yes 7 9 2 1
R:R:W798 W:W:?1 7.24 2 Yes Yes 9 0 1 0
R:R:F801 R:R:Y805 13.41 2 Yes Yes 9 9 1 1
R:R:F801 R:R:T815 3.89 2 Yes Yes 9 8 1 1
R:R:A818 R:R:F801 5.55 2 No Yes 8 9 1 1
R:R:F801 W:W:?1 11.61 2 Yes Yes 9 0 1 0
R:R:F806 R:R:Y805 11.35 0 No Yes 6 9 2 1
R:R:K811 R:R:Y805 23.89 0 No Yes 8 9 2 1
R:R:Y805 W:W:?1 7.45 2 Yes Yes 9 0 1 0
R:R:T815 W:W:?1 9.36 2 Yes Yes 8 0 1 0
R:R:A818 W:W:?1 4 2 No Yes 8 0 1 0
R:R:S822 W:W:?1 5.72 2 No Yes 9 0 1 0
R:R:Q660 R:R:T647 2.83 0 Yes No 8 5 1 2
R:R:T748 W:W:?1 2.81 0 No Yes 6 0 1 0
R:R:F801 R:R:T814 2.59 2 Yes No 9 8 1 2
R:R:G752 R:R:T748 1.82 0 No No 6 6 2 1
R:R:G758 R:R:W798 1.41 0 No Yes 5 9 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.18
Average Nodes In Shell34.00
Average Hubs In Shell11.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell41.00
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 FM9 in 4OR2
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:C644 S:S:V664 5.12 1 Yes Yes 6 8 2 1
S:S:C644 S:S:V819 3.42 1 Yes No 6 9 2 2
S:S:L648 S:S:Q660 7.99 1 Yes Yes 7 8 2 1
S:S:L648 S:S:V664 4.47 1 Yes Yes 7 8 2 1
S:S:L648 S:S:T815 5.9 1 Yes Yes 7 8 2 1
S:S:C746 S:S:Q660 9.16 6 No Yes 9 8 2 1
S:S:Q660 X:X:?1 3.38 0 Yes Yes 8 0 1 0
S:S:R661 S:S:T748 10.35 9 No No 8 6 2 1
S:S:T815 S:S:V664 3.17 1 Yes Yes 8 8 1 1
S:S:V664 S:S:V819 3.21 1 Yes No 8 9 1 2
S:S:V664 X:X:?1 11.36 1 Yes Yes 8 0 1 0
S:S:N760 S:S:S668 5.96 1 Yes No 8 8 1 2
S:S:A669 S:S:Q717 6.06 1 No Yes 8 9 2 2
S:S:A669 S:S:N760 3.13 1 No Yes 8 8 2 1
S:S:I764 S:S:Y672 10.88 1 Yes No 8 7 1 2
S:S:T794 S:S:Y672 9.99 1 No No 9 7 2 2
S:S:Q717 S:S:V721 4.3 1 Yes No 9 7 2 2
S:S:P756 S:S:Q717 4.74 1 No Yes 8 9 1 2
S:S:N760 S:S:Q717 6.6 1 Yes Yes 8 9 1 2
S:S:P756 S:S:V721 3.53 1 No No 8 7 1 2
S:S:T748 X:X:?1 4.68 0 No Yes 6 0 1 0
S:S:V753 S:S:Y805 12.62 1 No Yes 7 9 1 1
S:S:V753 X:X:?1 10.41 1 No Yes 7 0 1 0
S:S:P756 X:X:?1 4.17 1 No Yes 8 0 1 0
S:S:L757 S:S:W798 7.97 1 No Yes 7 9 1 1
S:S:F801 S:S:L757 6.09 1 Yes No 9 7 1 1
S:S:L757 X:X:?1 8.79 1 No Yes 7 0 1 0
S:S:N760 X:X:?1 6.11 1 Yes Yes 8 0 1 0
S:S:G761 S:S:I764 3.53 1 No Yes 6 8 2 1
S:S:G761 S:S:W798 7.04 1 No Yes 6 9 2 1
S:S:I764 S:S:T794 7.6 1 Yes No 8 9 1 2
S:S:I764 S:S:W798 4.7 1 Yes Yes 8 9 1 1
S:S:I764 X:X:?1 3.63 1 Yes Yes 8 0 1 0
S:S:I797 S:S:T793 3.04 1 No No 9 8 1 2
S:S:I797 S:S:S822 3.1 1 No No 9 9 1 1
S:S:I797 X:X:?1 5.44 1 No Yes 9 0 1 0
S:S:L799 S:S:W798 3.42 0 No Yes 6 9 2 1
S:S:V802 S:S:W798 3.68 0 No Yes 7 9 2 1
S:S:W798 X:X:?1 7.96 1 Yes Yes 9 0 1 0
S:S:F801 S:S:Y805 13.41 1 Yes Yes 9 9 1 1
S:S:F801 S:S:T815 3.89 1 Yes Yes 9 8 1 1
S:S:A818 S:S:F801 5.55 1 No Yes 8 9 1 1
S:S:F801 X:X:?1 12.38 1 Yes Yes 9 0 1 0
S:S:F806 S:S:Y805 11.35 0 No Yes 6 9 2 1
S:S:K811 S:S:Y805 23.89 0 No Yes 8 9 2 1
S:S:Y805 X:X:?1 5.21 1 Yes Yes 9 0 1 0
S:S:T815 X:X:?1 12.17 1 Yes Yes 8 0 1 0
S:S:A818 X:X:?1 4 1 No Yes 8 0 1 0
S:S:S822 X:X:?1 5.72 1 No Yes 9 0 1 0
S:S:Q660 S:S:T647 2.83 0 Yes No 8 5 1 2
S:S:F801 S:S:T814 2.59 1 Yes No 9 8 1 2
S:S:G752 S:S:T748 1.82 0 No No 6 6 2 1
S:S:G758 S:S:W798 1.41 0 No Yes 5 9 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.03
Average Nodes In Shell37.00
Average Hubs In Shell12.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell47.00
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 Links14.50
Average Number Of Links With An Hub7.00
Average Interaction Strength7.11
Average Nodes In Shell35.50
Average Hubs In Shell11.50
Average Links In Shell50.00
Average Links Mediated by Hubs In Shell44.00

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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 🔍)