CodeJER
NameCenerimod
SynonymsCenerimod
Identifier(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
FormulaC25 H31 N3 O5
Molecular Weight453.531
SMILESCCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
PubChem49871973
Formal Charge0
Total Atoms64
Total Chiral Atoms1
Total Bonds67
Total Aromatic Bonds17
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
7EVZ A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens Cenerimod - Gi1/Beta1/Gamma2 3.07 2021-09-29 10.1038/s41422-021-00566-x

A 2D representation of the interactions of JER in 7EVZ
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 5.97 0 No Yes 6 7 1 2
R:R:W117 R:R:Y29 4.82 3 Yes Yes 9 7 2 2
L:L:?1 R:R:K34 3.12 3 Yes No 0 6 0 1
R:R:M124 R:R:Y98 5.99 3 Yes Yes 6 6 1 2
R:R:L297 R:R:Y98 7.03 3 Yes Yes 5 6 1 2
R:R:V301 R:R:Y98 12.62 3 No Yes 7 6 2 2
R:R:N101 R:R:R120 15.67 3 Yes Yes 5 6 2 2
R:R:E121 R:R:N101 2.63 3 Yes Yes 5 5 1 2
R:R:M124 R:R:N101 4.21 3 Yes Yes 6 5 1 2
R:R:R120 R:R:W117 6 3 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 3.27 3 Yes Yes 5 9 1 2
R:R:E121 R:R:R120 3.49 3 Yes Yes 5 6 1 2
R:R:E121 R:R:L195 3.98 3 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 6.73 3 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 6.84 3 Yes Yes 0 5 0 1
R:R:L297 R:R:M124 2.83 3 Yes Yes 5 6 1 1
L:L:?1 R:R:M124 5.21 3 Yes Yes 0 6 0 1
R:R:F125 R:R:Y202 10.32 3 No Yes 5 7 1 2
R:R:C206 R:R:F125 4.19 3 Yes No 6 5 1 1
L:L:?1 R:R:F125 27.83 3 Yes No 0 5 0 1
R:R:L128 R:R:W269 3.42 3 No Yes 6 8 1 1
L:L:?1 R:R:L128 8.16 3 Yes No 0 6 0 1
R:R:L174 R:R:S129 6.01 3 Yes No 5 6 2 1
L:L:?1 R:R:S129 7.75 3 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 3 No Yes 7 8 1 1
L:L:?1 R:R:V132 5.49 3 Yes No 0 7 0 1
R:R:L174 R:R:Y202 2.34 3 Yes Yes 5 7 2 2
R:R:F205 R:R:L174 2.44 0 No Yes 5 5 2 2
R:R:C206 R:R:L174 3.17 3 Yes Yes 6 5 1 2
R:R:L195 R:R:S192 6.01 3 Yes No 3 4 1 2
R:R:D279 R:R:S192 5.89 3 Yes No 4 4 2 2
R:R:L195 R:R:V194 2.98 3 Yes Yes 3 4 1 1
R:R:D279 R:R:V194 10.22 3 Yes Yes 4 4 2 1
R:R:L290 R:R:V194 7.45 3 Yes Yes 3 4 2 1
L:L:?1 R:R:V194 4.39 3 Yes Yes 0 4 0 1
R:R:L195 R:R:Y198 8.21 3 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 4.08 3 Yes Yes 0 3 0 1
R:R:C206 R:R:Y202 6.72 3 Yes Yes 6 7 1 2
R:R:I203 R:R:L276 7.14 0 No No 6 6 2 1
R:R:F205 R:R:V209 5.24 0 No Yes 5 5 2 1
L:L:?1 R:R:C206 2.34 3 Yes Yes 0 6 0 1
R:R:L213 R:R:V209 2.98 0 No Yes 8 5 2 1
L:L:?1 R:R:V209 2.2 3 Yes Yes 0 5 0 1
R:R:F210 R:R:L214 3.65 3 Yes No 7 5 1 2
R:R:F210 R:R:F265 2.14 3 Yes Yes 7 9 1 2
R:R:F210 R:R:W269 11.02 3 Yes Yes 7 8 1 1
R:R:F210 R:R:F273 6.43 3 Yes No 7 6 1 2
L:L:?1 R:R:F210 3.59 3 Yes Yes 0 7 0 1
R:R:F265 R:R:L214 4.87 3 Yes No 9 5 2 2
R:R:F265 R:R:W269 5.01 3 Yes Yes 9 8 2 1
R:R:A300 R:R:W269 5.19 0 No Yes 7 8 2 1
R:R:N303 R:R:W269 10.17 0 No Yes 9 8 2 1
L:L:?1 R:R:W269 7.55 3 Yes Yes 0 8 0 1
L:L:?1 R:R:L272 12.24 3 Yes No 0 6 0 1
L:L:?1 R:R:L276 6.12 3 Yes No 0 6 0 1
R:R:D279 R:R:L290 8.14 3 Yes Yes 4 3 2 2
R:R:L297 R:R:V301 2.98 3 Yes No 5 7 1 2
L:L:?1 R:R:L297 5.1 3 Yes Yes 0 5 0 1
R:R:A293 R:R:V194 1.7 0 No Yes 4 4 2 1
R:R:T208 R:R:V209 1.59 0 No Yes 4 5 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub9.00
Average Interaction Strength7.00
Average Nodes In Shell39.00
Average Hubs In Shell21.00
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 Links16.00
Average Number Of Links With An Hub9.00
Average Interaction Strength7.00
Average Nodes In Shell39.00
Average Hubs In Shell21.00
Average Links In Shell61.00
Average Links Mediated by Hubs In Shell59.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)