Code1KS
NameTaladegib
SynonymsTaladegib
Identifier4-fluoranyl-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
FormulaC26 H24 F4 N6 O
Molecular Weight512.502
SMILESCn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F
PubChem49848070
Formal Charge0
Total Atoms61
Total Chiral Atoms0
Total Bonds65
Total Aromatic Bonds22
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
4JKV F Protein Frizzled SMO Homo sapiens Taladegib (LY2940680) - - 2.45 2013-04-24 10.1038/nature12167

A 2D representation of the interactions of 1KS in 4JKV
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: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: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 5.39 1 Yes Yes 8 7 1 1
R:R:N219 R:R:V386 4.43 1 Yes Yes 7 5 1 2
L:L:?1 R:R:N219 6.29 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 7.22 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 4.87 1 Yes Yes 6 6 1 2
R:R:L221 R:R:P513 3.28 1 Yes Yes 6 8 2 1
R:R:F222 R:R:V386 5.24 1 Yes Yes 6 5 2 2
R:R:F222 R:R:P513 8.67 1 Yes Yes 6 8 2 1
R:R:F222 R:R:L515 13.4 1 Yes No 6 5 2 2
R:R:I234 R:R:M230 5.83 0 No Yes 7 7 2 1
R:R:L515 R:R:M230 5.65 0 No Yes 5 7 2 1
R:R:K519 R:R:M230 4.32 0 No Yes 7 7 2 1
L:L:?1 R:R:M230 4.32 1 Yes Yes 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 3.52 1 Yes No 7 6 1 2
R:R:I234 R:R:W281 5.87 0 No Yes 7 7 2 1
R:R:V321 R:R:W281 8.58 1 No Yes 8 7 2 1
R:R:I389 R:R:W281 12.92 1 No 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 3.49 1 No Yes 5 7 2 1
R:R:F526 R:R:W281 8.02 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 7.53 1 Yes Yes 0 7 0 1
R:R:I389 R:R:V321 6.14 1 No 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 8.76 1 Yes Yes 8 5 1 2
R:R:D384 R:R:S387 7.36 1 Yes No 8 8 1 1
R:R:D384 R:R:Y394 9.2 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 7.6 1 Yes Yes 0 8 0 1
R:R:S387 R:R:Y394 6.36 1 No Yes 8 5 1 1
L:L:?1 R:R:S387 4.58 1 Yes No 0 8 0 1
R:R:F391 R:R:I389 3.77 1 Yes No 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 8.25 1 Yes Yes 8 5 1 1
R:R:F391 R:R:V404 5.24 1 Yes No 8 7 1 2
L:L:?1 R:R:F391 4.96 1 Yes Yes 0 8 0 1
L:L:?1 R:R:Y394 11.93 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 8.39 0 No No 3 7 1 2
L:L:?1 R:R:K395 4.31 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 6.73 1 No Yes 5 3 2 2
R:R:H470 R:R:R400 10.16 0 No No 7 9 2 1
R:R:D473 R:R:R400 11.91 0 No No 8 9 2 1
L:L:?1 R:R:R400 8.04 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 6.3 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:W480 5.58 0 No Yes 8 9 2 2
R:R:D473 R:R:E518 11.69 0 No 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 11.47 1 No Yes 5 6 2 1
L:L:?1 R:R:Q477 8.81 1 Yes Yes 0 6 0 1
R:R:P513 R:R:W480 22.97 1 Yes Yes 8 9 1 2
L:L:?1 R:R:F484 13.02 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 11.7 1 Yes Yes 0 8 0 1
L:L:?1 R:R:E518 25.62 1 Yes No 0 7 0 1
L:L:?1 R:R:N521 5.59 1 Yes Yes 0 8 0 1
R:R:F526 R:R:L522 7.31 1 Yes Yes 9 7 2 1
L:L:?1 R:R:L522 5.63 1 Yes Yes 0 7 0 1
R:R:F526 R:R:M525 8.71 1 Yes No 9 5 2 2
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub11.00
Average Interaction Strength8.66
Average Nodes In Shell40.00
Average Hubs In Shell21.00
Average Links In Shell67.00
Average Links Mediated by Hubs In Shell59.00
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
4JKV_poly F Protein Frizzled SMO Homo sapiens Taladegib (LY2940680) - - 2.45 2013-04-24 10.1038/nature12167

A 2D representation of the interactions of 1KS in 4JKV_poly
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 No 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 5.39 1 Yes Yes 8 7 1 1
R:R:N219 R:R:V386 4.43 1 Yes Yes 7 5 1 2
L:L:?1 R:R:N219 6.29 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 7.22 0 Yes No 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 4.87 0 Yes Yes 6 6 1 2
R:R:F222 R:R:V386 5.24 1 Yes Yes 6 5 2 2
R:R:F222 R:R:P513 8.67 1 Yes No 6 8 2 1
R:R:F222 R:R:L515 13.4 1 Yes No 6 5 2 2
R:R:I234 R:R:M230 5.83 0 No Yes 7 7 2 1
R:R:L515 R:R:M230 5.65 0 No Yes 5 7 2 1
R:R:K519 R:R:M230 4.32 0 No Yes 7 7 2 1
L:L:?1 R:R:M230 4.32 1 Yes Yes 0 7 0 1
R:R:I234 R:R:W281 5.87 0 No Yes 7 7 2 1
R:R:V321 R:R:W281 8.58 1 No Yes 8 7 2 1
R:R:I389 R:R:W281 12.92 1 No Yes 9 7 2 1
R:R:L522 R:R:W281 5.69 1 No Yes 7 7 1 1
R:R:F526 R:R:W281 8.02 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 7.53 1 Yes Yes 0 7 0 1
R:R:I389 R:R:V321 6.14 1 No 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 8.76 1 Yes Yes 8 5 1 2
R:R:D384 R:R:S387 7.36 1 Yes No 8 8 1 1
R:R:D384 R:R:Y394 9.2 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 7.6 1 Yes Yes 0 8 0 1
R:R:S387 R:R:Y394 6.36 1 No Yes 8 5 1 1
L:L:?1 R:R:S387 4.58 1 Yes No 0 8 0 1
R:R:F391 R:R:I389 3.77 1 Yes No 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 8.25 1 Yes Yes 8 5 1 1
R:R:F391 R:R:V404 5.24 1 Yes No 8 7 1 2
L:L:?1 R:R:F391 4.96 1 Yes Yes 0 8 0 1
L:L:?1 R:R:Y394 11.93 1 Yes Yes 0 5 0 1
R:R:K395 R:R:N396 8.39 0 No No 3 7 1 2
L:L:?1 R:R:K395 4.31 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 6.73 1 No Yes 5 3 2 2
R:R:H470 R:R:R400 10.16 0 No No 7 9 2 1
R:R:D473 R:R:R400 11.91 0 No No 8 9 2 1
L:L:?1 R:R:R400 8.04 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 6.3 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:W480 5.58 0 No Yes 8 9 2 2
R:R:D473 R:R:E518 11.69 0 No 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 11.47 1 No Yes 5 6 2 1
L:L:?1 R:R:Q477 8.81 1 Yes Yes 0 6 0 1
R:R:P513 R:R:W480 22.97 0 No Yes 8 9 1 2
L:L:?1 R:R:F484 13.02 1 Yes Yes 0 6 0 1
L:L:?1 R:R:P513 11.7 1 Yes No 0 8 0 1
L:L:?1 R:R:E518 25.62 1 Yes No 0 7 0 1
L:L:?1 R:R:N521 5.59 1 Yes Yes 0 8 0 1
R:R:F526 R:R:L522 7.31 1 Yes No 9 7 2 1
L:L:?1 R:R:L522 5.63 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.66
Average Nodes In Shell38.00
Average Hubs In Shell17.00
Average Links In Shell61.00
Average Links Mediated by Hubs In Shell54.00
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 1KS in 4JKV_poly
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:F484 S:S:I215 5.02 0 Yes No 6 5 1 2
S:S:N219 S:S:P220 4.89 2 Yes No 7 8 1 2
S:S:L221 S:S:N219 4.12 0 No Yes 6 7 2 1
S:S:F222 S:S:N219 8.46 2 Yes Yes 6 7 2 1
S:S:D384 S:S:N219 5.39 2 Yes Yes 8 7 1 1
S:S:N219 S:S:V386 4.43 2 Yes Yes 7 5 1 2
M:M:?1 S:S:N219 6.99 2 Yes Yes 0 7 0 1
S:S:F484 S:S:P220 7.22 0 Yes No 6 8 1 2
S:S:F484 S:S:L221 8.53 0 Yes No 6 6 1 2
S:S:F222 S:S:V386 5.24 2 Yes Yes 6 5 2 2
S:S:F222 S:S:P513 7.22 2 Yes No 6 8 2 1
S:S:I234 S:S:W281 5.87 2 Yes Yes 7 7 2 1
S:S:V321 S:S:W281 7.36 2 No Yes 8 7 2 1
S:S:I389 S:S:W281 11.74 2 Yes Yes 9 7 2 1
S:S:L522 S:S:W281 4.56 2 No Yes 7 7 1 1
S:S:M525 S:S:W281 4.65 2 No Yes 5 7 2 1
S:S:F526 S:S:W281 10.02 2 Yes Yes 9 7 2 1
M:M:?1 S:S:W281 8.69 2 Yes Yes 0 7 0 1
S:S:I389 S:S:V321 6.14 2 Yes No 9 8 2 2
S:S:D384 S:S:V386 7.3 2 Yes Yes 8 5 1 2
S:S:D384 S:S:S387 7.36 2 Yes Yes 8 8 1 1
S:S:D384 S:S:Y394 9.2 2 Yes Yes 8 5 1 1
M:M:?1 S:S:D384 7.6 2 Yes Yes 0 8 0 1
S:S:I389 S:S:S387 4.64 2 Yes Yes 9 8 2 1
S:S:S387 S:S:Y394 6.36 2 Yes Yes 8 5 1 1
M:M:?1 S:S:S387 4.58 2 Yes Yes 0 8 0 1
S:S:F391 S:S:I389 3.77 2 Yes Yes 8 9 1 2
S:S:F391 S:S:Y394 9.28 2 Yes Yes 8 5 1 1
S:S:F391 S:S:V404 3.93 2 Yes No 8 7 1 2
M:M:?1 S:S:F391 5.58 2 Yes Yes 0 8 0 1
M:M:?1 S:S:Y394 11.93 2 Yes Yes 0 5 0 1
S:S:Q477 S:S:Y397 6.76 2 Yes Yes 6 3 1 2
S:S:E481 S:S:Y397 7.86 2 No Yes 5 3 2 2
S:S:H470 S:S:R400 11.28 0 No No 7 9 2 1
S:S:D473 S:S:R400 10.72 0 No No 8 9 2 1
M:M:?1 S:S:R400 8.65 2 Yes No 0 9 0 1
S:S:H470 S:S:V404 6.92 0 No No 7 7 2 2
S:S:N521 S:S:T466 5.85 0 Yes No 8 8 1 2
S:S:C469 S:S:N521 6.3 0 No Yes 7 8 2 1
S:S:H470 S:S:N521 14.03 0 No Yes 7 8 2 1
S:S:D473 S:S:W480 5.58 0 No Yes 8 9 2 2
S:S:D473 S:S:E518 11.69 0 No No 8 7 2 1
S:S:Q477 S:S:W480 5.48 2 Yes Yes 6 9 1 2
S:S:E481 S:S:Q477 7.65 2 No Yes 5 6 2 1
M:M:?1 S:S:Q477 7.45 2 Yes Yes 0 6 0 1
S:S:P513 S:S:W480 17.57 0 No Yes 8 9 1 2
S:S:F484 S:S:V488 3.93 0 Yes No 6 6 1 2
M:M:?1 S:S:F484 18.59 2 Yes Yes 0 6 0 1
M:M:?1 S:S:P513 12.53 2 Yes No 0 8 0 1
M:M:?1 S:S:E518 28.32 2 Yes No 0 7 0 1
M:M:?1 S:S:N521 4.89 2 Yes Yes 0 8 0 1
S:S:F526 S:S:L522 4.87 2 Yes No 9 7 2 1
M:M:?1 S:S:L522 5.63 2 Yes No 0 7 0 1
S:S:F526 S:S:M525 11.2 2 Yes No 9 5 2 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength10.11
Average Nodes In Shell33.00
Average Hubs In Shell17.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell50.00
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 Links14.33
Average Number Of Links With An Hub9.67
Average Interaction Strength9.14
Average Nodes In Shell37.00
Average Hubs In Shell18.33
Average Links In Shell60.67
Average Links Mediated by Hubs In Shell54.33

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 🔍)