CodeA8T
Name2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
Synonyms
Identifier2-[6-[4-[4-(phenylmethyl)phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol
FormulaC27 H29 N5 O
Molecular Weight439.552
SMILESCC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O
PubChem24905375
Formal Charge0
Total Atoms62
Total Chiral Atoms0
Total Bonds66
Total Aromatic Bonds23
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
4QIM F Protein Frizzled SMO Homo sapiens PubChem 24905375 - - 2.61 2014-07-23 10.1038/ncomms5355

A 2D representation of the interactions of A8T in 4QIM
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:P196 R:R:P220 7.79 1 Yes Yes 7 8 2 2
R:R:F484 R:R:P196 4.33 1 Yes Yes 6 7 1 2
R:R:I215 R:R:Y207 4.84 1 No Yes 5 7 2 2
R:R:F484 R:R:Y207 6.19 1 Yes Yes 6 7 1 2
R:R:V488 R:R:Y207 5.05 1 No Yes 6 7 2 2
R:R:I215 R:R:M301 4.37 1 No No 5 4 2 2
R:R:F484 R:R:I215 6.28 1 Yes No 6 5 1 2
R:R:N219 R:R:P220 4.89 1 Yes Yes 7 8 1 2
R:R:L221 R:R:N219 5.49 1 Yes Yes 6 7 1 1
R:R:F222 R:R:N219 7.25 0 Yes Yes 6 7 2 1
R:R:M301 R:R:N219 5.61 0 No Yes 4 7 2 1
R:R:D384 R:R:N219 5.39 1 Yes Yes 8 7 1 1
L:L:?1 R:R:N219 7.85 1 Yes Yes 0 7 0 1
R:R:F484 R:R:P220 7.22 1 Yes Yes 6 8 1 2
R:R:F484 R:R:L221 4.87 1 Yes Yes 6 6 1 1
R:R:L221 R:R:P513 8.21 1 Yes No 6 8 1 2
L:L:?1 R:R:L221 8.71 1 Yes Yes 0 6 0 1
R:R:F222 R:R:V386 14.42 0 Yes No 6 5 2 2
R:R:F222 R:R:P513 7.22 0 Yes No 6 8 2 2
R:R:I234 R:R:W281 4.7 0 No 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 10.57 1 Yes Yes 9 7 2 1
R:R:M525 R:R:W281 5.82 1 No Yes 5 7 2 1
R:R:F526 R:R:W281 13.03 1 Yes Yes 9 7 2 1
L:L:?1 R:R:W281 4.56 1 Yes Yes 0 7 0 1
R:R:I389 R:R:V321 6.14 1 Yes No 9 8 2 2
R:R:D382 R:R:Y394 5.75 0 Yes Yes 9 5 2 1
R:R:D382 R:R:K395 4.15 0 Yes No 9 3 2 1
R:R:D384 R:R:V386 7.3 1 Yes No 8 5 1 2
R:R:D384 R:R:S387 7.36 1 Yes No 8 8 1 2
R:R:D384 R:R:Y394 8.05 1 Yes Yes 8 5 1 1
L:L:?1 R:R:D384 10.09 1 Yes Yes 0 8 0 1
R:R:I389 R:R:S387 6.19 1 Yes No 9 8 2 2
R:R:S387 R:R:Y394 5.09 1 No Yes 8 5 2 1
R:R:F391 R:R:I389 3.77 1 No Yes 8 9 1 2
R:R:F391 R:R:Y394 13.41 1 No Yes 8 5 1 1
L:L:?1 R:R:F391 10.45 1 Yes No 0 8 0 1
L:L:?1 R:R:Y394 20.11 1 Yes Yes 0 5 0 1
R:R:E481 R:R:K395 9.45 0 No No 5 3 2 1
L:L:?1 R:R:K395 6.45 1 Yes No 0 3 0 1
R:R:Q477 R:R:Y397 6.76 0 Yes No 6 3 1 2
R:R:H470 R:R:R400 12.41 1 Yes No 7 9 1 1
R:R:D473 R:R:R400 11.91 1 Yes No 8 9 1 1
L:L:?1 R:R:R400 6.95 1 Yes No 0 9 0 1
R:R:H470 R:R:V404 8.3 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 6.3 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 4.41 1 Yes Yes 0 7 0 1
R:R:D473 R:R:W480 6.7 1 Yes Yes 8 9 1 2
R:R:D473 R:R:E518 11.69 1 Yes No 8 7 1 1
L:L:?1 R:R:D473 5.43 1 Yes Yes 0 8 0 1
R:R:Q477 R:R:W480 4.38 0 Yes Yes 6 9 1 2
R:R:E481 R:R:Q477 14.02 0 No Yes 5 6 2 1
L:L:?1 R:R:Q477 5.33 1 Yes Yes 0 6 0 1
R:R:P513 R:R:W480 21.62 0 No Yes 8 9 2 2
R:R:F484 R:R:V488 7.87 1 Yes No 6 6 1 2
L:L:?1 R:R:F484 5.57 1 Yes Yes 0 6 0 1
L:L:?1 R:R:E518 25 1 Yes No 0 7 0 1
L:L:?1 R:R:N521 5.5 1 Yes Yes 0 8 0 1
R:R:F526 R:R:M525 8.71 1 Yes No 9 5 2 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub10.00
Average Interaction Strength9.03
Average Nodes In Shell37.00
Average Hubs In Shell19.00
Average Links In Shell61.00
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 🔍)
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub10.00
Average Interaction Strength9.03
Average Nodes In Shell37.00
Average Hubs In Shell19.00
Average Links In Shell61.00
Average Links Mediated by Hubs In Shell59.00

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 🔍)