CodeSRW
Name2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
Synonyms
Identifier2-[[2-(1-fluoranylcyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methyl-amino]ethanol
FormulaC26 H31 F N4 O2
Molecular Weight450.548
SMILESCN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC
PubChem118610427
Formal Charge0
Total Atoms64
Total Chiral Atoms0
Total Bonds68
Total Aromatic Bonds17
Networks4
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This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8FN0 A Peptide Neurotensin NTS1 Rattus Norvegicus Neurotensin/neuromedin N PubChem 118610427 chim(NtGi1-Go)/Beta1/Gamma2 2.89 2023-03-29  10.1021/acs.biochem.3c00029

A 2D representation of the interactions of SRW in 8FN0
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:H103 R:R:L89 5.14 0 No No 8 7 1 2
R:R:H103 R:R:V102 4.15 0 No Yes 8 8 1 2
R:R:E166 R:R:V102 8.56 4 Yes Yes 9 8 2 2
R:R:R167 R:R:V102 6.54 4 Yes Yes 9 8 1 2
A:A:C351 R:R:V102 13.67 4 No Yes 4 8 1 2
R:R:H103 W:W:?1 7.5 0 No Yes 8 0 1 0
R:R:L106 R:R:L163 4.15 4 No No 8 9 1 1
R:R:L106 R:R:Y369 26.96 4 No No 8 9 1 1
R:R:L106 W:W:?1 5.38 4 No Yes 8 0 1 0
R:R:L109 R:R:Y369 4.69 0 No No 9 9 2 1
R:R:L163 W:W:?1 12.56 4 No Yes 9 0 1 0
R:R:I253 R:R:S164 4.64 0 Yes Yes 8 9 2 1
R:R:N257 R:R:S164 5.96 0 No Yes 9 9 2 1
R:R:S164 W:W:?1 3.89 0 Yes Yes 9 0 1 0
R:R:E166 R:R:R167 12.79 4 Yes Yes 9 9 2 1
A:A:L348 R:R:R167 4.86 4 Yes Yes 8 9 1 1
A:A:C351 R:R:R167 11.14 4 No Yes 4 9 1 1
R:R:R167 W:W:?1 19.68 4 Yes Yes 9 0 1 0
A:A:L348 R:R:I171 5.71 4 Yes No 8 8 1 2
R:R:L310 R:R:N257 6.87 0 No No 8 9 1 2
R:R:L310 W:W:?1 7.18 0 No Yes 8 0 1 0
R:R:V313 W:W:?1 11.59 0 No Yes 8 0 1 0
R:R:Y369 W:W:?1 9.88 4 No Yes 9 0 1 0
A:A:I344 A:A:L348 5.71 4 Yes Yes 7 8 2 1
A:A:L348 A:A:L353 22.14 4 Yes No 8 6 1 1
A:A:L348 W:W:?1 7.18 4 Yes Yes 8 0 1 0
A:A:C351 W:W:?1 12.34 4 No Yes 4 0 1 0
A:A:G352 W:W:?1 11.09 0 No Yes 8 0 1 0
A:A:L353 W:W:?1 39.47 4 No Yes 6 0 1 0
R:R:L256 R:R:S164 3 0 Yes Yes 7 9 2 1
A:A:L353 R:R:V372 2.98 4 No No 6 7 1 2
A:A:L348 R:R:L303 2.77 4 Yes No 8 8 1 2
R:R:A170 R:R:R167 1.38 0 No Yes 8 9 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength12.31
Average Nodes In Shell25.00
Average Hubs In Shell9.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell27.00
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
8JPB A Peptide Neurotensin NTS1 Homo Sapiens Neurotensin 8-13 PubChem 118610427; GDP; Mg Gq; GRK2 3.07 2023-08-09 10.1038/s41586-023-06395-9

A 2D representation of the interactions of SRW in 8JPB
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
K:K:L4 K:K:L8 5.54 3 No No 9 9 1 1
K:K:L4 R:R:G301 5.13 3 No No 9 8 1 2
K:K:L4 W:W:?1 7.18 3 No Yes 9 0 1 0
K:K:E5 R:R:S368 11.5 3 No No 9 8 1 1
K:K:E5 R:R:N370 5.26 3 No No 9 7 1 2
K:K:E5 W:W:?1 18.03 3 No Yes 9 0 1 0
K:K:L8 W:W:?1 4.49 3 No Yes 9 0 1 0
R:R:F371 R:R:T84 5.19 3 Yes No 8 9 1 2
R:R:F371 R:R:T87 3.89 3 Yes No 8 7 1 2
R:R:R166 R:R:V101 6.54 3 Yes No 9 8 1 2
R:R:L105 R:R:L162 6.92 3 No No 8 9 1 1
R:R:L105 R:R:Y364 11.72 3 No Yes 8 9 1 1
R:R:L105 W:W:?1 3.59 3 No Yes 8 0 1 0
R:R:L108 R:R:V159 4.47 3 Yes Yes 9 8 2 1
R:R:L108 R:R:N360 6.87 3 Yes No 9 9 2 2
R:R:L108 R:R:Y364 3.52 3 Yes Yes 9 9 2 1
R:R:I252 R:R:V159 4.61 3 No Yes 8 8 2 1
R:R:F312 R:R:V159 3.93 3 Yes Yes 9 8 2 1
R:R:V159 W:W:?1 3.86 3 Yes Yes 8 0 1 0
R:R:L162 W:W:?1 12.56 3 No Yes 9 0 1 0
R:R:I170 R:R:R166 5.01 3 Yes Yes 9 9 1 1
R:R:R166 W:W:?1 39.37 3 Yes Yes 9 0 1 0
R:R:I170 W:W:?1 4.63 3 Yes Yes 9 0 1 0
R:R:F312 R:R:I252 3.77 3 Yes No 9 8 2 2
R:R:V304 R:R:V367 4.81 0 No No 8 7 2 1
R:R:V308 W:W:?1 10.62 0 No Yes 8 0 1 0
R:R:N360 R:R:Y364 3.49 3 No Yes 9 9 2 1
R:R:F371 R:R:Y364 4.13 3 Yes Yes 8 9 1 1
R:R:Y364 W:W:?1 6.84 3 Yes Yes 9 0 1 0
R:R:F371 R:R:N365 4.83 3 Yes No 8 7 1 2
R:R:F375 R:R:N365 18.12 3 Yes No 7 7 2 2
R:R:V367 W:W:?1 6.76 0 No Yes 7 0 1 0
R:R:S368 W:W:?1 4.87 3 No Yes 8 0 1 0
R:R:F371 R:R:F375 5.36 3 Yes Yes 8 7 1 2
R:R:F371 W:W:?1 7.1 3 Yes Yes 8 0 1 0
R:R:C171 R:R:I170 3.27 3 Yes Yes 7 9 2 1
R:R:I170 R:R:L263 2.85 3 Yes No 9 8 1 2
R:R:A169 R:R:R166 1.38 0 No Yes 8 9 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.99
Average Nodes In Shell29.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8JPC A Peptide Neurotensin NTS1 Homo Sapiens Neurotensin 8-13 PubChem 118610427; GDP; Mg Gq; GRK2 3.07 2023-08-09 10.1038/s41586-023-06395-9

A 2D representation of the interactions of SRW in 8JPC
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:F371 R:R:T84 3.89 0 Yes No 8 9 1 2
R:R:F371 R:R:T87 3.89 0 Yes No 8 7 1 2
R:R:H102 R:R:L88 10.29 8 No No 8 7 1 2
R:R:L105 R:R:L88 4.15 8 Yes No 8 7 1 2
R:R:F371 R:R:L88 3.65 0 Yes No 8 7 1 2
K:K:E5 R:R:H102 4.92 8 No No 9 8 1 1
R:R:H102 W:W:?1 6.67 8 No Yes 8 0 1 0
R:R:L105 R:R:L162 4.15 8 Yes No 8 9 1 1
R:R:L105 R:R:Y364 10.55 8 Yes No 8 9 1 2
R:R:L105 W:W:?1 6.28 8 Yes Yes 8 0 1 0
R:R:L108 R:R:V159 4.47 8 Yes No 9 8 2 1
R:R:L108 R:R:Y364 3.52 8 Yes No 9 9 2 2
R:R:I252 R:R:V159 4.61 0 No No 8 8 2 1
R:R:V159 W:W:?1 3.86 0 No Yes 8 0 1 0
R:R:L162 W:W:?1 8.97 8 No Yes 9 0 1 0
K:K:L8 R:R:R166 3.64 0 No No 9 9 2 1
R:R:R166 W:W:?1 25.98 0 No Yes 9 0 1 0
R:R:I252 R:R:N256 4.25 0 No No 8 9 2 2
R:R:L305 R:R:N256 5.49 0 No No 8 9 1 2
R:R:V304 R:R:V367 8.02 0 No No 8 7 2 1
R:R:L305 W:W:?1 4.49 0 No Yes 8 0 1 0
R:R:V308 W:W:?1 18.34 0 No Yes 8 0 1 0
R:R:V367 W:W:?1 4.83 0 No Yes 7 0 1 0
K:K:D3 R:R:S368 7.36 0 Yes No 9 8 2 1
R:R:S368 W:W:?1 4.87 0 No Yes 8 0 1 0
R:R:F371 R:R:F375 5.36 0 Yes Yes 8 7 1 2
R:R:F371 W:W:?1 5.53 0 Yes Yes 8 0 1 0
K:K:L4 K:K:L8 6.92 0 No No 9 9 1 2
K:K:L4 W:W:?1 8.07 0 No Yes 9 0 1 0
K:K:E5 W:W:?1 11.16 8 No Yes 9 0 1 0
K:K:L4 R:R:G301 3.42 0 No No 9 8 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub2.00
Average Interaction Strength9.09
Average Nodes In Shell25.00
Average Hubs In Shell6.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell22.00
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
8JPF A Peptide Neurotensin NTS1 Homo Sapiens Neurotensin PubChem 118610427 - 3.02 2023-08-09 10.1038/s41586-023-06395-9

A 2D representation of the interactions of SRW in 8JPF
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:F371 R:R:T84 5.19 0 No No 8 9 1 2
R:R:L105 R:R:V101 4.47 2 Yes No 8 8 1 2
R:R:R166 R:R:V101 13.08 0 No No 9 8 1 2
R:R:L105 R:R:L162 5.54 2 Yes No 8 9 1 1
R:R:L105 R:R:Y364 14.07 2 Yes Yes 8 9 1 2
R:R:L105 W:W:?1 3.59 2 Yes Yes 8 0 1 0
R:R:L108 R:R:V159 4.47 2 Yes No 9 8 2 1
R:R:L108 R:R:Y364 3.52 2 Yes Yes 9 9 2 2
R:R:I252 R:R:V159 4.61 5 Yes No 8 8 2 1
R:R:V159 W:W:?1 3.86 0 No Yes 8 0 1 0
R:R:L162 W:W:?1 13.46 2 No Yes 9 0 1 0
R:R:R166 W:W:?1 30.71 0 No Yes 9 0 1 0
R:R:I170 W:W:?1 4.63 0 Yes Yes 9 0 1 0
R:R:I252 R:R:N256 4.25 5 Yes Yes 8 9 2 2
R:R:L305 R:R:N256 6.87 0 No Yes 8 9 1 2
R:R:L305 W:W:?1 6.28 0 No Yes 8 0 1 0
R:R:V308 W:W:?1 14.48 0 No Yes 8 0 1 0
R:R:F371 R:R:Y364 5.16 0 No Yes 8 9 1 2
R:R:V367 W:W:?1 9.66 0 No Yes 7 0 1 0
R:R:F371 W:W:?1 6.31 0 No Yes 8 0 1 0
R:R:I170 R:R:I259 2.94 0 Yes No 9 9 1 2
R:R:S368 W:W:?1 2.92 0 No Yes 8 0 1 0
R:R:I170 R:R:K262 2.91 0 Yes No 9 5 1 2
R:R:I170 R:R:L263 2.85 0 Yes No 9 8 1 2
R:R:V304 W:W:?1 1.93 0 No Yes 8 0 1 0
R:R:L366 R:R:V304 1.49 0 No No 6 8 2 1
R:R:N370 R:R:S368 1.49 0 No No 7 8 2 1
R:R:A169 R:R:R166 1.38 0 No No 8 9 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub2.00
Average Interaction Strength8.89
Average Nodes In Shell24.00
Average Hubs In Shell7.00
Average Links In Shell28.00
Average Links Mediated by Hubs In Shell23.00
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 Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.07
Average Nodes In Shell25.75
Average Hubs In Shell8.00
Average Links In Shell32.50
Average Links Mediated by Hubs In Shell26.00

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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 🔍)