Code9SC
NameAripiprazole
SynonymsAripiprazole
Identifier7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one
FormulaC23 H27 Cl2 N3 O2
Molecular Weight448.385
SMILESc1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
PubChem60795
Formal Charge0
Total Atoms57
Total Chiral Atoms0
Total Bonds60
Total Aromatic Bonds12
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
7E2Z A Amine 5-Hydroxytryptamine 5-HT1A Homo sapiens Aripiprazole - Gi1/Beta1/Gamma2 3.1 2021-04-14 10.1038/s41586-021-03376-8

A 2D representation of the interactions of 9SC in 7E2Z
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:D116 R:R:V89 7.3 3 Yes No 8 8 1 2
R:R:V89 R:R:Y390 3.79 3 No Yes 8 8 2 1
R:R:L90 R:R:Y390 5.86 0 Yes Yes 8 8 2 1
R:R:F112 R:R:M92 4.98 0 Yes No 6 6 1 2
R:R:W102 R:R:Y96 9.65 9 Yes No 9 6 2 1
L:L:?1 R:R:Y96 13.37 3 Yes No 0 6 0 1
R:R:A383 R:R:Q97 4.55 0 No No 6 7 2 1
R:R:Q97 R:R:W387 15.33 0 No No 7 8 1 2
L:L:?1 R:R:Q97 7.59 3 Yes No 0 7 0 1
R:R:F112 R:R:W102 4.01 0 Yes Yes 6 9 1 2
L:L:?1 R:R:F112 4.63 3 Yes Yes 0 6 0 1
R:R:C120 R:R:D116 3.11 3 No Yes 7 8 1 1
R:R:D116 R:R:Y390 11.49 3 Yes Yes 8 8 1 1
L:L:?1 R:R:D116 14.62 3 Yes Yes 0 8 0 1
R:R:S168 R:R:V117 4.85 0 No No 8 8 2 1
L:L:?1 R:R:V117 6.61 3 Yes No 0 8 0 1
R:R:C120 R:R:W358 3.92 3 No Yes 7 8 1 2
L:L:?1 R:R:C120 4.02 3 Yes No 0 7 0 1
L:L:?1 R:R:S199 5.71 3 Yes No 0 8 0 1
R:R:F204 R:R:W358 3.01 3 Yes Yes 8 8 2 2
R:R:F204 R:R:F362 24.65 3 Yes Yes 8 7 2 1
R:R:F361 R:R:W358 3.01 3 Yes Yes 8 8 1 2
R:R:F362 R:R:W358 8.02 3 Yes Yes 7 8 1 2
R:R:F361 R:R:F362 3.22 3 Yes Yes 8 7 1 1
R:R:F361 R:R:I385 3.77 3 Yes No 8 6 1 2
R:R:F361 R:R:N386 7.25 3 Yes No 8 7 1 1
L:L:?1 R:R:F361 13.89 3 Yes Yes 0 8 0 1
L:L:?1 R:R:F362 7.72 3 Yes Yes 0 7 0 1
L:L:?1 R:R:N386 3.48 3 Yes No 0 7 0 1
R:R:W387 R:R:Y390 3.86 0 No Yes 8 8 2 1
L:L:?1 R:R:Y390 9.65 3 Yes Yes 0 8 0 1
R:R:A93 R:R:F112 2.77 0 No Yes 7 6 2 1
L:L:?1 R:R:A203 2 3 Yes No 0 8 0 1
L:L:?1 R:R:T379 1.87 3 Yes No 0 2 0 1
R:R:A186 R:R:Y96 1.33 0 No No 4 6 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.32
Average Nodes In Shell26.00
Average Hubs In Shell10.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell31.00
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
7VOE A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens Aripiprazole - - 2.9 2021-12-22 10.1038/s41593-021-00971-w

A 2D representation of the interactions of 9SC in 7VOE
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:D155 R:R:V127 7.3 1 No Yes 8 8 1 2
R:R:V127 R:R:Y370 3.79 1 Yes Yes 8 7 2 2
R:R:D155 R:R:Y370 10.34 1 No Yes 8 7 1 2
L:L:?1 R:R:D155 12.04 1 Yes No 0 8 0 1
R:R:S207 R:R:V156 4.85 0 No No 7 6 2 1
R:R:I210 R:R:V156 4.61 0 No No 6 6 2 1
L:L:?1 R:R:V156 3.78 1 Yes No 0 6 0 1
L:L:?1 R:R:S159 4.76 1 Yes No 0 7 0 1
R:R:S207 R:R:T160 4.8 0 No Yes 7 7 2 2
R:R:S242 R:R:T160 6.4 1 Yes Yes 6 7 2 2
R:R:F243 R:R:T160 3.89 1 Yes Yes 8 7 1 2
R:R:F332 R:R:K162 9.93 1 Yes Yes 9 9 1 2
R:R:K162 R:R:N372 5.6 1 Yes Yes 9 9 2 2
R:R:F243 R:R:I163 3.77 1 Yes No 8 8 1 2
R:R:F332 R:R:I163 6.28 1 Yes No 9 8 1 2
R:R:F332 R:R:L166 4.87 1 Yes No 9 8 1 2
R:R:K223 R:R:L228 5.64 0 No Yes 3 4 2 1
R:R:F340 R:R:S239 6.61 1 Yes No 7 6 1 2
R:R:I344 R:R:S239 6.19 1 Yes No 5 6 2 2
R:R:F243 R:R:S242 7.93 1 Yes Yes 8 6 1 2
R:R:F243 R:R:F340 4.29 1 Yes Yes 8 7 1 1
L:L:?1 R:R:F243 15.43 1 Yes Yes 0 8 0 1
L:L:?1 R:R:L247 4.38 1 Yes No 0 6 0 1
R:R:F332 R:R:W336 8.02 1 Yes Yes 9 8 1 1
R:R:F332 R:R:N372 9.67 1 Yes Yes 9 9 1 2
L:L:?1 R:R:F332 4.63 1 Yes Yes 0 9 0 1
L:L:?1 R:R:V333 5.66 1 Yes No 0 6 0 1
R:R:F339 R:R:W336 8.02 1 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
R:R:W336 R:R:Y370 3.86 1 Yes Yes 8 7 1 2
L:L:?1 R:R:W336 22.37 1 Yes Yes 0 8 0 1
R:R:F339 R:R:N343 6.04 1 Yes No 7 7 1 2
R:R:F339 R:R:L362 7.31 1 Yes Yes 7 3 1 2
R:R:F339 R:R:V366 6.55 1 Yes Yes 7 6 1 1
L:L:?1 R:R:F339 15.43 1 Yes Yes 0 7 0 1
R:R:F340 R:R:I344 6.28 1 Yes Yes 7 5 1 2
L:L:?1 R:R:F340 20.06 1 Yes Yes 0 7 0 1
R:R:L362 R:R:N343 9.61 1 Yes No 3 7 2 2
R:R:V366 R:R:W367 3.68 1 Yes Yes 6 6 1 2
R:R:V366 R:R:Y370 11.36 1 Yes Yes 6 7 1 2
L:L:?1 R:R:V366 5.66 1 Yes Yes 0 6 0 1
R:R:W367 R:R:Y370 18.33 1 Yes Yes 6 7 2 2
L:L:?1 R:R:L228 1.75 1 Yes Yes 0 4 0 1
R:R:A230 R:R:L228 1.58 0 No Yes 3 4 2 1
R:R:L228 R:R:S226 1.5 0 Yes No 4 4 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.66
Average Nodes In Shell32.00
Average Hubs In Shell17.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell43.00
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 Links12.50
Average Number Of Links With An Hub6.00
Average Interaction Strength8.49
Average Nodes In Shell29.00
Average Hubs In Shell13.50
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell37.00

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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 🔍)