CodeJ8C
NameSiponimod
Synonyms
  • Siponimod
  • Siponimod fumarate
Identifier1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
FormulaC29 H35 F3 N2 O3
Molecular Weight516.595
SMILESCCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C
PubChem72959169
Formal Charge0
Total Atoms72
Total Chiral Atoms0
Total Bonds75
Total Aromatic Bonds12
Networks4
 missing image

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
7EO4 A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens BAF312 - Gi1/Beta1/Gamma2 2.86 2022-01-05 10.1038/s41589-021-00930-3

A 2D representation of the interactions of J8C in 7EO4
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:M124 R:R:Y98 4.79 3 No Yes 6 6 1 2
R:R:L297 R:R:Y98 5.86 0 No Yes 5 6 1 2
R:R:N101 R:R:S105 2.98 3 Yes Yes 5 4 1 1
R:R:N101 R:R:R120 7.23 3 Yes Yes 5 6 1 2
R:R:M124 R:R:N101 5.61 3 No Yes 6 5 1 1
L:L:?1 R:R:N101 9.09 3 Yes Yes 0 5 0 1
R:R:G106 R:R:S105 3.71 0 No Yes 4 4 2 1
R:R:R120 R:R:S105 6.59 3 Yes Yes 6 4 2 1
L:L:?1 R:R:S105 9.94 3 Yes Yes 0 4 0 1
R:R:R120 R:R:W117 3 3 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 8.72 3 Yes Yes 5 9 1 2
R:R:E121 R:R:L195 9.28 3 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 8.98 3 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 4.39 3 Yes Yes 0 5 0 1
L:L:?1 R:R:M124 6.55 3 Yes No 0 6 0 1
R:R:F125 R:R:Y202 6.19 3 No Yes 5 7 1 2
R:R:C206 R:R:F125 2.79 3 No No 6 5 1 1
L:L:?1 R:R:F125 17.74 3 Yes No 0 5 0 1
R:R:L128 R:R:W269 5.69 0 No Yes 6 8 1 2
L:L:?1 R:R:L128 6.42 3 Yes No 0 6 0 1
R:R:S129 R:R:S171 4.89 0 No No 6 8 1 2
L:L:?1 R:R:S129 7.95 3 Yes No 0 6 0 1
R:R:L213 R:R:V132 4.47 0 No No 8 7 2 1
R:R:V132 R:R:W269 3.68 0 No Yes 7 8 1 2
L:L:?1 R:R:V132 3.95 3 Yes No 0 7 0 1
R:R:L195 R:R:V194 4.47 3 Yes No 3 4 1 2
R:R:L195 R:R:Y198 5.86 3 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 3.67 3 Yes Yes 0 3 0 1
R:R:Y198 R:R:Y202 12.91 3 Yes Yes 4 7 2 2
R:R:C206 R:R:Y202 2.69 3 No Yes 6 7 1 2
L:L:?1 R:R:C206 7.36 3 Yes No 0 6 0 1
L:L:?1 R:R:V209 2.96 3 Yes No 0 5 0 1
R:R:F210 R:R:L214 2.44 0 Yes No 7 5 1 2
R:R:F210 R:R:W269 12.03 0 Yes Yes 7 8 1 2
R:R:F210 R:R:F273 10.72 0 Yes No 7 6 1 2
L:L:?1 R:R:F210 5.65 3 Yes Yes 0 7 0 1
R:R:L272 R:R:L276 2.77 0 No No 6 6 2 1
L:L:?1 R:R:L276 4.58 3 Yes No 0 6 0 1
L:L:?1 R:R:L297 4.58 3 Yes No 0 5 0 1
R:R:E121 R:R:G122 1.64 3 Yes No 5 6 1 2
R:R:T208 R:R:V209 1.59 0 No No 4 5 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength6.77
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell36.00
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
7EVY A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens Siponimod - Gi1/Beta1/Gamma2 2.98 2021-09-29 10.1038/s41422-021-00566-x

A 2D representation of the interactions of J8C in 7EVY
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:K34 R:R:Y29 4.78 1 No Yes 6 7 1 1
R:R:T109 R:R:Y29 3.75 1 No Yes 5 7 2 1
R:R:W117 R:R:Y29 2.89 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 5.56 0 No Yes 3 7 2 1
L:L:?1 R:R:Y29 6.21 1 Yes Yes 0 7 0 1
L:L:?1 R:R:K34 8.4 1 Yes No 0 6 0 1
R:R:M124 R:R:Y98 3.59 1 Yes Yes 6 6 1 2
R:R:L297 R:R:Y98 3.52 1 No Yes 5 6 1 2
R:R:M124 R:R:N101 7.01 1 Yes No 6 5 1 2
R:R:T109 R:R:W117 2.43 1 No Yes 5 9 2 2
R:R:E121 R:R:W117 16.36 1 Yes Yes 5 9 1 2
R:R:L195 R:R:W117 4.56 1 Yes Yes 3 9 1 2
R:R:W117 R:R:Y198 3.86 1 Yes Yes 9 4 2 2
R:R:E121 R:R:L195 2.65 1 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 5.61 1 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 8.77 1 Yes Yes 0 5 0 1
R:R:L297 R:R:M124 2.83 1 No Yes 5 6 1 1
L:L:?1 R:R:M124 3.74 1 Yes Yes 0 6 0 1
R:R:F125 R:R:Y202 5.16 0 No Yes 5 7 1 2
L:L:?1 R:R:F125 16.94 1 Yes No 0 5 0 1
R:R:L128 R:R:W269 4.56 1 No Yes 6 8 1 1
L:L:?1 R:R:L128 5.5 1 Yes No 0 6 0 1
L:L:?1 R:R:S129 7.95 1 Yes No 0 6 0 1
R:R:L213 R:R:V132 2.98 0 No No 8 7 2 1
R:R:V132 R:R:W269 2.45 1 No Yes 7 8 1 1
L:L:?1 R:R:V132 3.95 1 Yes No 0 7 0 1
R:R:L195 R:R:V194 4.47 1 Yes Yes 3 4 1 2
R:R:D279 R:R:V194 4.38 1 Yes Yes 4 4 2 2
R:R:L195 R:R:Y198 5.86 1 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 8.25 1 Yes Yes 0 3 0 1
R:R:Y198 R:R:Y202 4.96 1 Yes Yes 4 7 2 2
R:R:I203 R:R:L276 4.28 1 Yes Yes 6 6 2 1
R:R:D279 R:R:I203 2.8 1 Yes Yes 4 6 2 2
R:R:F273 R:R:T207 5.19 0 Yes Yes 6 5 2 2
R:R:L276 R:R:T207 4.42 1 Yes Yes 6 5 1 2
L:L:?1 R:R:V209 2.96 1 Yes No 0 5 0 1
R:R:F210 R:R:L214 2.44 1 Yes No 7 5 1 2
R:R:F210 R:R:W269 9.02 1 Yes Yes 7 8 1 1
R:R:F210 R:R:F273 6.43 1 Yes Yes 7 6 1 2
L:L:?1 R:R:F210 12.1 1 Yes Yes 0 7 0 1
R:R:F265 R:R:L214 3.65 0 No No 9 5 2 2
R:R:F265 R:R:W269 5.01 0 No Yes 9 8 2 1
R:R:N303 R:R:W269 7.91 0 No Yes 9 8 2 1
L:L:?1 R:R:W269 4.53 1 Yes Yes 0 8 0 1
R:R:L272 R:R:L276 2.77 1 No Yes 6 6 1 1
L:L:?1 R:R:L272 6.42 1 Yes No 0 6 0 1
R:R:D279 R:R:L276 4.07 1 Yes Yes 4 6 2 1
L:L:?1 R:R:L276 9.17 1 Yes Yes 0 6 0 1
L:L:?1 R:R:L297 8.25 1 Yes No 0 5 0 1
R:R:A300 R:R:L272 1.58 0 No No 7 6 2 1
R:R:L35 R:R:Y29 1.17 0 No Yes 6 7 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.54
Average Nodes In Shell34.00
Average Hubs In Shell17.00
Average Links In Shell51.00
Average Links Mediated by Hubs In Shell48.00
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
7EW1 A Lipid Lysophospholipid (S1P) S1P5 Homo sapiens Siponimod - Gi1/Beta1/Gamma2 3.4 2021-09-29 10.1038/s41422-021-00566-x

A 2D representation of the interactions of J8C in 7EW1
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:K24 R:R:T22 3 0 No No 6 8 1 2
L:L:?1 R:R:K24 4.67 0 Yes No 0 6 0 1
R:R:A88 R:R:V115 3.39 0 No No 5 5 2 1
R:R:L292 R:R:Y89 15.24 0 No Yes 5 7 1 2
R:R:N92 R:R:R111 3.62 0 No Yes 5 5 1 2
L:L:?1 R:R:N92 11.82 0 Yes No 0 5 0 1
R:R:R111 R:R:W108 8 6 Yes Yes 5 9 2 2
R:R:E112 R:R:W108 3.27 6 Yes Yes 5 9 1 2
R:R:L186 R:R:W108 4.56 6 No Yes 7 9 2 2
R:R:W108 R:R:Y189 5.79 6 Yes Yes 9 5 2 2
R:R:E112 R:R:L186 5.3 6 Yes No 5 7 1 2
R:R:E112 R:R:Y189 12.35 6 Yes Yes 5 5 1 2
L:L:?1 R:R:E112 9.65 0 Yes Yes 0 5 0 1
R:R:F116 R:R:Y189 4.13 6 Yes Yes 5 5 1 2
R:R:F116 R:R:Y193 9.28 6 Yes Yes 5 7 1 2
L:L:?1 R:R:F116 7.26 0 Yes Yes 0 5 0 1
R:R:L119 R:R:W264 6.83 0 No Yes 7 9 1 2
L:L:?1 R:R:L119 7.33 0 Yes No 0 7 0 1
R:R:S162 R:R:T120 3.2 21 Yes No 7 6 2 1
L:L:?1 R:R:T120 10.74 0 Yes No 0 6 0 1
R:R:I204 R:R:V123 3.07 0 No No 8 8 2 1
R:R:V123 R:R:W264 2.45 0 No Yes 8 9 1 2
L:L:?1 R:R:V123 7.89 0 Yes No 0 8 0 1
R:R:L186 R:R:Y189 8.21 6 No Yes 7 5 2 2
R:R:Y189 R:R:Y193 5.96 6 Yes Yes 5 7 2 2
L:L:?1 R:R:C197 11.56 0 Yes No 0 5 0 1
R:R:F201 R:R:V202 2.62 32 No No 8 4 1 2
R:R:F201 R:R:F268 9.65 32 No Yes 8 7 1 2
L:L:?1 R:R:F201 4.84 0 Yes No 0 8 0 1
R:R:F268 R:R:V202 3.93 32 Yes No 7 4 2 2
R:R:L267 R:R:L271 5.54 0 No No 7 6 1 2
L:L:?1 R:R:L267 6.42 0 Yes No 0 7 0 1
R:R:L292 R:R:M296 2.83 0 No No 5 7 1 2
L:L:?1 R:R:L292 7.33 0 Yes No 0 5 0 1
L:L:?1 R:R:A288 2.09 0 Yes No 0 4 0 1
R:R:A295 R:R:L267 1.58 0 No No 7 7 2 1
R:R:F116 R:R:G166 1.51 6 Yes No 5 8 1 2
R:R:L124 R:R:T120 1.47 0 No No 5 6 2 1
L:L:?1 R:R:V115 0.99 0 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub2.00
Average Interaction Strength7.12
Average Nodes In Shell32.00
Average Hubs In Shell11.00
Average Links In Shell39.00
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
7TD4 A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens Siponimod - Gi1/Beta1/Gamma2 2.6 2022-02-09 10.1038/s41467-022-28417-2

A 2D representation of the interactions of J8C in 7TD4
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:K34 R:R:Y29 8.36 1 Yes Yes 6 7 1 1
R:R:T109 R:R:Y29 6.24 1 No Yes 5 7 1 1
R:R:Y110 R:R:Y29 6.95 0 No Yes 5 7 2 1
R:R:W117 R:R:Y29 8.68 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 18.08 1 No Yes 3 7 2 1
L:L:?1 R:R:Y29 6.21 1 Yes Yes 0 7 0 1
R:R:K34 R:R:T32 4.5 1 Yes No 6 8 1 2
R:R:P196 R:R:T32 8.74 1 No No 3 8 2 2
R:R:K34 R:R:P196 5.02 1 Yes No 6 3 1 2
L:L:?1 R:R:K34 4.67 1 Yes Yes 0 6 0 1
R:R:M124 R:R:Y98 8.38 1 Yes Yes 6 6 2 2
R:R:E294 R:R:Y98 11.22 1 Yes Yes 3 6 2 2
R:R:L297 R:R:Y98 10.55 1 Yes Yes 5 6 1 2
R:R:N101 R:R:R120 7.23 1 Yes Yes 5 6 1 1
R:R:E121 R:R:N101 3.94 1 Yes Yes 5 5 1 1
R:R:M124 R:R:N101 4.21 1 Yes Yes 6 5 2 1
L:L:?1 R:R:N101 13.64 1 Yes Yes 0 5 0 1
R:R:G106 R:R:S105 3.71 0 No No 4 4 2 1
L:L:?1 R:R:S105 4.97 1 Yes No 0 4 0 1
R:R:R120 R:R:T109 6.47 1 Yes No 6 5 1 1
L:L:?1 R:R:T109 3.9 1 Yes No 0 5 0 1
R:R:L112 R:R:R120 3.64 0 No Yes 5 6 2 1
R:R:R120 R:R:W117 7 1 Yes Yes 6 9 1 2
R:R:E121 R:R:W117 15.27 1 Yes Yes 5 9 1 2
R:R:W117 R:R:Y198 4.82 1 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 13.96 1 Yes Yes 5 6 1 1
L:L:?1 R:R:R120 5.63 1 Yes Yes 0 6 0 1
R:R:E121 R:R:L195 9.28 1 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 5.61 1 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 11.41 1 Yes Yes 0 5 0 1
R:R:L297 R:R:M124 4.24 1 Yes Yes 5 6 1 2
R:R:F125 R:R:L195 3.65 1 Yes Yes 5 3 1 1
R:R:F125 R:R:Y198 11.35 1 Yes Yes 5 4 1 2
R:R:F125 R:R:Y202 7.22 1 Yes Yes 5 7 1 2
R:R:C206 R:R:F125 4.19 1 No Yes 6 5 1 1
L:L:?1 R:R:F125 26.62 1 Yes Yes 0 5 0 1
R:R:L128 R:R:W269 9.11 1 No Yes 6 8 1 1
L:L:?1 R:R:L128 6.42 1 Yes No 0 6 0 1
R:R:S129 R:R:S171 6.52 0 No No 6 8 1 2
L:L:?1 R:R:S129 8.95 1 Yes No 0 6 0 1
R:R:L213 R:R:V132 5.96 0 No Yes 8 7 2 1
R:R:F265 R:R:V132 3.93 1 Yes Yes 9 7 2 1
R:R:V132 R:R:W269 4.9 1 Yes Yes 7 8 1 1
L:L:?1 R:R:V132 3.95 1 Yes Yes 0 7 0 1
R:R:L195 R:R:V194 4.47 1 Yes Yes 3 4 1 1
R:R:L276 R:R:V194 4.47 1 No Yes 6 4 1 1
R:R:D279 R:R:V194 7.3 1 Yes Yes 4 4 2 1
L:L:?1 R:R:V194 4.93 1 Yes Yes 0 4 0 1
R:R:L195 R:R:Y198 12.89 1 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 9.17 1 Yes Yes 0 3 0 1
R:R:Y198 R:R:Y202 4.96 1 Yes Yes 4 7 2 2
R:R:C206 R:R:Y202 9.41 1 No Yes 6 7 1 2
R:R:F205 R:R:V209 3.93 0 No No 5 5 2 1
L:L:?1 R:R:C206 5.25 1 Yes No 0 6 0 1
L:L:?1 R:R:V209 3.95 1 Yes No 0 5 0 1
R:R:F210 R:R:F265 4.29 1 Yes Yes 7 9 1 2
R:R:F210 R:R:W269 14.03 1 Yes Yes 7 8 1 1
R:R:F210 R:R:F273 7.5 1 Yes Yes 7 6 1 2
L:L:?1 R:R:F210 8.07 1 Yes Yes 0 7 0 1
R:R:F265 R:R:W269 7.02 1 Yes Yes 9 8 2 1
R:R:F265 R:R:N303 8.46 1 Yes Yes 9 9 2 2
R:R:A300 R:R:W269 7.78 0 No Yes 7 8 2 1
R:R:N303 R:R:W269 9.04 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W269 5.28 1 Yes Yes 0 8 0 1
R:R:L272 R:R:L276 6.92 0 No No 6 6 2 1
L:L:?1 R:R:L276 6.42 1 Yes No 0 6 0 1
R:R:E294 R:R:L297 5.3 1 Yes Yes 3 5 2 1
L:L:?1 R:R:L297 12.83 1 Yes Yes 0 5 0 1
R:R:A293 R:R:V194 3.39 0 No Yes 4 4 2 1
R:R:F291 R:R:K34 2.48 0 No Yes 1 6 2 1
R:R:L104 R:R:R120 2.43 0 No Yes 4 6 2 1
R:R:E121 R:R:G122 1.64 1 Yes No 5 6 1 2
R:R:T208 R:R:V209 1.59 0 No No 4 5 2 1
StatisticsValue
Average Number Of Links19.00
Average Number Of Links With An Hub12.00
Average Interaction Strength8.01
Average Nodes In Shell45.00
Average Hubs In Shell23.00
Average Links In Shell73.00
Average Links Mediated by Hubs In Shell67.00
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 Links15.25
Average Number Of Links With An Hub6.50
Average Interaction Strength7.36
Average Nodes In Shell35.25
Average Hubs In Shell15.75
Average Links In Shell51.00
Average Links Mediated by Hubs In Shell45.50

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 🔍)