CodeAQD
NameNemonapride
SynonymsN-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
Identifier5-chloranyl-2-methoxy-4-(methylamino)-~{N}-[(2~{R},3~{R})-2-methyl-1-(phenylmethyl)pyrrolidin-3-yl]benzamide
FormulaC21 H26 Cl N3 O2
Molecular Weight387.903
SMILESC[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
PubChem156333
Formal Charge0
Total Atoms53
Total Chiral Atoms2
Total Bonds55
Total Aromatic Bonds12
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
5WIU A Amine Dopamine D4 Homo sapiens Nemonapride - - 1.96 2017-10-18 10.1126/science.aan5468

A 2D representation of the interactions of AQD in 5WIU
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:L83 R:R:L88 5.54 1 No No 8 8 2 2
R:R:L83 R:R:Y390 4.69 1 No Yes 8 8 2 1
R:R:L88 R:R:Y390 8.21 1 No Yes 8 8 2 1
R:R:L111 R:R:L90 8.3 0 No No 7 6 1 2
R:R:E95 R:R:F91 10.49 1 No Yes 6 8 2 1
R:R:F91 R:R:T386 3.89 1 Yes No 8 6 1 2
R:R:F91 R:R:W387 13.03 1 Yes No 8 8 1 2
R:R:F91 R:R:Y390 11.35 1 Yes Yes 8 8 1 1
L:L:?1 R:R:F91 8.97 1 Yes Yes 0 8 0 1
R:R:E95 R:R:W387 9.81 1 No No 6 8 2 2
R:R:L111 R:R:W101 3.42 0 No Yes 7 8 1 2
L:L:?1 R:R:L111 6.79 1 Yes No 0 7 0 1
R:R:L187 R:R:M112 5.65 0 No Yes 7 7 1 2
R:R:D115 R:R:Y390 8.05 1 No Yes 9 8 1 1
L:L:?1 R:R:D115 19.98 1 Yes No 0 9 0 1
R:R:A167 R:R:V116 3.39 0 No No 9 9 2 1
R:R:V116 R:R:Y192 3.79 0 No Yes 9 8 1 2
L:L:?1 R:R:V116 11.88 1 Yes No 0 9 0 1
R:R:C119 R:R:W359 7.84 0 No Yes 8 9 1 2
L:L:?1 R:R:C119 4.87 1 Yes No 0 8 0 1
R:R:S200 R:R:T120 9.59 1 No Yes 8 8 1 2
L:L:?1 R:R:L187 5.94 1 Yes No 0 7 0 1
R:R:S196 R:R:Y192 5.09 1 No Yes 9 8 1 2
R:R:S196 R:R:S200 4.89 1 No No 9 8 1 1
L:L:?1 R:R:S196 6.45 1 Yes No 0 9 0 1
R:R:F363 R:R:S197 3.96 1 Yes No 8 8 1 2
L:L:?1 R:R:S200 3.68 1 Yes No 0 8 0 1
R:R:F201 R:R:F363 25.72 0 Yes Yes 9 8 2 1
R:R:F362 R:R:W359 11.02 1 Yes Yes 8 9 1 2
R:R:F363 R:R:W359 6.01 1 Yes Yes 8 9 1 2
R:R:F362 R:R:F363 9.65 1 Yes Yes 8 8 1 1
R:R:F362 R:R:H366 22.63 1 Yes No 8 7 1 2
R:R:F362 R:R:V385 3.93 1 Yes No 8 7 1 2
R:R:F362 R:R:T386 3.89 1 Yes No 8 6 1 2
L:L:?1 R:R:F362 14.2 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F363 6.72 1 Yes Yes 0 8 0 1
R:R:T386 R:R:Y390 4.99 1 No Yes 6 8 2 1
L:L:?1 R:R:Y390 5.75 1 Yes Yes 0 8 0 1
R:R:L187 R:R:V193 2.98 0 No No 7 7 1 2
R:R:G99 R:R:S94 1.86 0 No No 6 7 2 1
L:L:?1 R:R:S94 1.84 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.09
Average Nodes In Shell31.00
Average Hubs In Shell11.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell34.00
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
5WIV A Amine Dopamine D4 Homo sapiens Nemonapride Na - 2.14 2017-10-18 10.1126/science.aan5468

A 2D representation of the interactions of AQD in 5WIV
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:L88 R:R:Y390 8.21 0 No Yes 8 8 2 1
R:R:L111 R:R:L90 5.54 0 No No 7 6 1 2
R:R:E95 R:R:F91 12.83 1 No Yes 6 8 2 1
R:R:F91 R:R:W387 14.03 1 Yes No 8 8 1 2
R:R:F91 R:R:Y390 11.35 1 Yes Yes 8 8 1 1
L:L:?1 R:R:F91 6.72 1 Yes Yes 0 8 0 1
R:R:E95 R:R:W387 8.72 1 No No 6 8 2 2
R:R:L111 R:R:W101 4.56 0 No Yes 7 8 1 2
L:L:?1 R:R:L111 5.94 1 Yes No 0 7 0 1
R:R:L187 R:R:M112 5.65 0 No Yes 7 7 1 2
R:R:D115 R:R:Y390 8.05 1 No Yes 9 8 1 1
L:L:?1 R:R:D115 23.31 1 Yes No 0 9 0 1
R:R:V116 R:R:Y192 6.31 0 No Yes 9 8 1 2
L:L:?1 R:R:V116 10.97 1 Yes No 0 9 0 1
R:R:C119 R:R:W359 7.84 0 No Yes 8 9 1 2
L:L:?1 R:R:C119 4.87 1 Yes No 0 8 0 1
R:R:S200 R:R:T120 9.59 1 No Yes 8 8 1 2
L:L:?1 R:R:L187 6.79 1 Yes No 0 7 0 1
R:R:S196 R:R:Y192 5.09 1 No Yes 9 8 1 2
R:R:S196 R:R:S200 4.89 1 No No 9 8 1 1
L:L:?1 R:R:S196 6.45 1 Yes No 0 9 0 1
R:R:F363 R:R:S197 3.96 1 Yes No 8 8 1 2
L:L:?1 R:R:S200 3.68 1 Yes No 0 8 0 1
R:R:F201 R:R:F363 24.65 0 Yes Yes 9 8 2 1
R:R:F362 R:R:W359 12.03 1 Yes Yes 8 9 1 2
R:R:F363 R:R:W359 6.01 1 Yes Yes 8 9 1 2
R:R:F362 R:R:F363 9.65 1 Yes Yes 8 8 1 1
R:R:F362 R:R:H366 18.1 1 Yes No 8 7 1 2
R:R:F362 R:R:V385 3.93 1 Yes No 8 7 1 2
R:R:F362 R:R:T386 6.49 1 Yes No 8 6 1 2
L:L:?1 R:R:F362 14.2 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F363 7.47 1 Yes Yes 0 8 0 1
R:R:T386 R:R:Y390 4.99 0 No Yes 6 8 2 1
L:L:?1 R:R:Y390 5.75 1 Yes Yes 0 8 0 1
R:R:A167 R:R:V116 3.39 0 No No 9 9 2 1
R:R:L187 R:R:V193 2.98 0 No No 7 7 1 2
R:R:G99 R:R:S94 1.86 0 No No 6 7 2 1
L:L:?1 R:R:S94 1.84 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.17
Average Nodes In Shell30.00
Average Hubs In Shell11.00
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 🔍)
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.13
Average Nodes In Shell30.50
Average Hubs In Shell11.00
Average Links In Shell39.50
Average Links Mediated by Hubs In Shell33.00

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 🔍)