Code836
NameN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
Synonyms
Identifier~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
FormulaC26 H24 F3 N7 O3
Molecular Weight539.509
SMILESCn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-]
PubChem126970683
Formal Charge0
Total Atoms63
Total Chiral Atoms0
Total Bonds67
Total Aromatic Bonds22
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
5V56 F Protein Frizzled SMO Homo sapiens TC114 - - 2.9 2017-05-24 10.1038/ncomms15383

A 2D representation of the interactions of 836 in 5V56
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:F484 R:R:I215 5.02 0 Yes No 6 5 1 2
R:R:N219 R:R:P220 6.52 1 Yes Yes 7 8 1 2
R:R:L221 R:R:N219 4.12 1 No Yes 6 7 2 1
R:R:F222 R:R:N219 8.46 1 Yes Yes 6 7 2 1
R:R:D384 R:R:N219 5.39 1 Yes Yes 8 7 1 1
R:R:N219 R:R:V386 4.43 1 Yes Yes 7 5 1 1
L:L:?1 R:R:N219 5.07 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 5.78 0 Yes Yes 6 8 1 2
R:R:F222 R:R:L221 4.87 1 Yes No 6 6 2 2
R:R:F484 R:R:L221 6.09 0 Yes No 6 6 1 2
R:R:F222 R:R:P513 8.67 1 Yes No 6 8 2 1
R:R:H227 R:R:V386 6.92 1 Yes Yes 7 5 2 1
R:R:I234 R:R:M230 4.37 1 Yes No 7 7 2 1
R:R:K519 R:R:M230 7.2 0 No No 7 7 2 1
L:L:?1 R:R:M230 3.73 1 Yes No 0 7 0 1
R:R:K519 R:R:Y233 26.27 0 No No 7 6 2 2
R:R:L522 R:R:Y233 4.69 1 Yes No 7 6 1 2
R:R:I234 R:R:W281 7.05 1 Yes Yes 7 7 2 1
R:R:V321 R:R:W281 9.81 1 No Yes 8 7 2 1
R:R:I389 R:R:W281 11.74 1 Yes Yes 9 7 2 1
R:R:L522 R:R:W281 5.69 1 Yes Yes 7 7 1 1
R:R:M525 R:R:W281 4.65 0 No Yes 5 7 2 1
R:R:F526 R:R:W281 9.02 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 6.6 1 Yes Yes 0 7 0 1
R:R:D382 R:R:L303 5.43 1 Yes No 9 3 2 2
R:R:K395 R:R:L303 5.64 1 Yes No 3 3 1 2
R:R:I389 R:R:V321 4.61 1 Yes No 9 8 2 2
R:R:D382 R:R:Y394 5.75 1 Yes Yes 9 5 2 1
R:R:D382 R:R:K395 5.53 1 Yes Yes 9 3 2 1
R:R:D384 R:R:V386 7.3 1 Yes Yes 8 5 1 1
R:R:D384 R:R:S387 7.36 1 Yes No 8 8 1 1
R:R:D384 R:R:Y394 4.6 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 5.01 1 Yes Yes 0 8 0 1
L:L:?1 R:R:V386 3.93 1 Yes Yes 0 5 0 1
R:R:S387 R:R:Y394 6.36 1 No Yes 8 5 1 1
L:L:?1 R:R:S387 4.75 1 Yes No 0 8 0 1
R:R:F391 R:R:I389 3.77 1 Yes Yes 8 9 1 2
R:R:F391 R:R:V392 3.93 1 Yes Yes 8 9 1 2
R:R:F391 R:R:Y394 9.28 1 Yes Yes 8 5 1 1
R:R:F391 R:R:V404 3.93 1 Yes No 8 7 1 2
L:L:?1 R:R:F391 7.7 1 Yes Yes 0 8 0 1
L:L:?1 R:R:Y394 12.98 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 8.39 1 Yes No 3 7 1 2
L:L:?1 R:R:K395 7.43 1 Yes Yes 0 3 0 1
R:R:Q477 R:R:Y397 6.76 1 Yes Yes 6 3 1 2
R:R:E481 R:R:Y397 6.73 1 No Yes 5 3 2 2
R:R:H470 R:R:R400 7.9 1 Yes No 7 9 1 1
R:R:D473 R:R:R400 11.91 1 Yes No 8 9 2 1
L:L:?1 R:R:R400 10.89 1 Yes No 0 9 0 1
R:R:H470 R:R:V404 6.92 1 Yes No 7 7 1 2
R:R:N521 R:R:T466 4.39 1 Yes No 8 8 1 2
R:R:C469 R:R:N521 9.45 0 No Yes 7 8 2 1
R:R:H470 R:R:N521 12.75 1 Yes Yes 7 8 1 1
L:L:?1 R:R:H470 4.74 1 Yes Yes 0 7 0 1
R:R:D473 R:R:W480 5.58 1 Yes Yes 8 9 2 2
R:R:D473 R:R:E518 11.69 1 Yes No 8 7 2 1
R:R:Q477 R:R:W480 5.48 1 Yes Yes 6 9 1 2
R:R:E481 R:R:Q477 7.65 1 No Yes 5 6 2 1
L:L:?1 R:R:Q477 9.12 1 Yes Yes 0 6 0 1
R:R:P513 R:R:W480 20.27 0 No Yes 8 9 1 2
L:L:?1 R:R:F484 17.98 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 11.25 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 25.84 1 Yes No 0 7 0 1
L:L:?1 R:R:N521 5.79 1 Yes Yes 0 8 0 1
R:R:F526 R:R:L522 4.87 1 Yes Yes 9 7 2 1
L:L:?1 R:R:L522 5.11 1 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub12.00
Average Interaction Strength8.70
Average Nodes In Shell41.00
Average Hubs In Shell24.00
Average Links In Shell66.00
Average Links Mediated by Hubs In Shell64.00
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
5V57 F Protein Frizzled SMO Homo sapiens TC114 - - 3 2017-05-24 10.1038/ncomms15383

A 2D representation of the interactions of 836 in 5V57
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:F484 R:R:Y207 3.09 1 Yes Yes 6 7 1 2
R:R:V488 R:R:Y207 8.83 1 Yes Yes 6 7 2 2
R:R:I215 R:R:P220 3.39 1 Yes Yes 5 8 2 2
R:R:F484 R:R:I215 5.02 1 Yes Yes 6 5 1 2
R:R:I215 R:R:V488 3.07 1 Yes Yes 5 6 2 2
R:R:N219 R:R:P220 6.52 1 Yes Yes 7 8 1 2
R:R:L221 R:R:N219 5.49 1 Yes Yes 6 7 2 1
R:R:F222 R:R:N219 8.46 1 Yes Yes 6 7 2 1
R:R:D384 R:R:N219 4.04 1 Yes Yes 8 7 1 1
L:L:?1 R:R:N219 5.79 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 5.78 1 Yes Yes 6 8 1 2
R:R:F222 R:R:L221 4.87 1 Yes Yes 6 6 2 2
R:R:F484 R:R:L221 6.09 1 Yes Yes 6 6 1 2
R:R:F222 R:R:P513 8.67 1 Yes No 6 8 2 1
R:R:I234 R:R:M230 5.83 1 Yes Yes 7 7 2 1
R:R:M230 R:R:V386 3.04 0 Yes No 7 5 1 2
R:R:K519 R:R:M230 4.32 0 No Yes 7 7 2 1
L:L:?1 R:R:M230 3.73 1 Yes Yes 0 7 0 1
R:R:K519 R:R:Y233 22.69 0 No No 7 6 2 2
R:R:L522 R:R:Y233 3.52 1 Yes No 7 6 1 2
R:R:I234 R:R:W281 5.87 1 Yes Yes 7 7 2 1
R:R:V321 R:R:W281 7.36 1 No Yes 8 7 2 1
R:R:I389 R:R:W281 11.74 1 Yes Yes 9 7 2 1
R:R:L522 R:R:W281 5.69 1 Yes Yes 7 7 1 1
R:R:F526 R:R:W281 9.02 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 7.8 1 Yes Yes 0 7 0 1
R:R:I389 R:R:V321 4.61 1 Yes No 9 8 2 2
R:R:D382 R:R:Y394 5.75 0 No Yes 9 5 2 1
R:R:D382 R:R:K395 4.15 0 No No 9 3 2 1
R:R:D384 R:R:V386 5.84 1 Yes No 8 5 1 2
R:R:D384 R:R:S387 8.83 1 Yes Yes 8 8 1 1
R:R:D384 R:R:Y394 6.9 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 5.72 1 Yes Yes 0 8 0 1
R:R:I389 R:R:S387 3.1 1 Yes Yes 9 8 2 1
R:R:S387 R:R:Y394 7.63 1 Yes Yes 8 5 1 1
L:L:?1 R:R:S387 6.33 1 Yes Yes 0 8 0 1
R:R:F391 R:R:I389 3.77 1 Yes Yes 8 9 1 2
R:R:I389 R:R:Y394 4.84 1 Yes Yes 9 5 2 1
R:R:F391 R:R:V392 5.24 1 Yes Yes 8 9 1 2
R:R:F391 R:R:Y394 7.22 1 Yes Yes 8 5 1 1
R:R:F391 R:R:V404 3.93 1 Yes No 8 7 1 2
L:L:?1 R:R:F391 5.78 1 Yes Yes 0 8 0 1
L:L:?1 R:R:Y394 14.21 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 9.79 0 No No 3 7 1 2
L:L:?1 R:R:K395 5.2 1 Yes No 0 3 0 1
R:R:Q477 R:R:Y397 6.76 1 Yes Yes 6 3 1 2
R:R:E481 R:R:Y397 5.61 1 No Yes 5 3 2 2
R:R:H470 R:R:R400 6.77 0 No No 7 9 2 1
R:R:D473 R:R:R400 10.72 1 Yes No 8 9 2 1
L:L:?1 R:R:R400 8.32 1 Yes No 0 9 0 1
R:R:H470 R:R:V404 6.92 0 No No 7 7 2 2
R:R:N521 R:R:T466 4.39 0 Yes No 8 8 1 2
R:R:C469 R:R:N521 9.45 0 No Yes 7 8 2 1
R:R:H470 R:R:N521 14.03 0 No Yes 7 8 2 1
R:R:D473 R:R:Y472 4.6 1 Yes Yes 8 7 2 2
R:R:N476 R:R:Y472 11.63 1 No Yes 6 7 2 2
R:R:W480 R:R:Y472 6.75 1 Yes Yes 9 7 1 2
R:R:D473 R:R:W480 5.58 1 Yes Yes 8 9 2 1
R:R:D473 R:R:E518 11.69 1 Yes No 8 7 2 1
R:R:N476 R:R:W480 9.04 1 No Yes 6 9 2 1
R:R:Q477 R:R:W480 3.29 1 Yes Yes 6 9 1 1
R:R:E481 R:R:Q477 10.19 1 No Yes 5 6 2 1
L:L:?1 R:R:Q477 7.02 1 Yes Yes 0 6 0 1
R:R:N511 R:R:W480 5.65 1 Yes Yes 4 9 2 1
R:R:P513 R:R:W480 20.27 1 No Yes 8 9 1 1
L:L:?1 R:R:W480 3 1 Yes Yes 0 9 0 1
R:R:F484 R:R:V488 3.93 1 Yes Yes 6 6 1 2
L:L:?1 R:R:F484 16.69 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 12.12 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 25.84 1 Yes No 0 7 0 1
L:L:?1 R:R:N521 5.79 1 Yes Yes 0 8 0 1
R:R:F526 R:R:L522 6.09 1 Yes Yes 9 7 2 1
L:L:?1 R:R:L522 5.84 1 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub12.00
Average Interaction Strength8.70
Average Nodes In Shell43.00
Average Hubs In Shell27.00
Average Links In Shell73.00
Average Links Mediated by Hubs In Shell68.00
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 Links16.50
Average Number Of Links With An Hub12.00
Average Interaction Strength8.70
Average Nodes In Shell42.00
Average Hubs In Shell25.50
Average Links In Shell69.50
Average Links Mediated by Hubs In Shell66.00

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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 🔍)