Code6IB
Name2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
Synonyms
Identifier2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
FormulaC32 H45 N3 O3
Molecular Weight519.718
SMILESCNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC
PubChem2855
Formal Charge0
Total Atoms83
Total Chiral Atoms0
Total Bonds85
Total Aromatic Bonds18
Networks3
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This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VDH A Orphan A orphans MRGPRX2 Homo sapiens C48/80 - Gi1/Beta1/Gamma2 2.9 2021-12-01 10.1038/s41586-021-04077-y

A 2D representation of the interactions of 6IB in 7VDH
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:F257 R:R:L25 3.65 8 Yes No 3 2 1 1
L:L:?1 R:R:L25 3.68 8 Yes No 0 2 0 1
R:R:F170 R:R:T106 11.67 0 No No 3 5 1 2
R:R:D184 R:R:E164 5.2 8 Yes No 3 4 1 2
R:R:E164 R:R:F244 4.66 8 No Yes 4 5 2 2
L:L:?1 R:R:F170 5.4 8 Yes No 0 3 0 1
R:R:C180 R:R:W248 5.22 0 No Yes 9 3 2 1
R:R:Q181 R:R:W248 16.43 0 No Yes 3 3 2 1
R:R:D184 R:R:F244 7.17 8 Yes Yes 3 5 1 2
R:R:D184 R:R:W248 7.82 8 Yes Yes 3 3 1 1
L:L:?1 R:R:D184 8.42 8 Yes Yes 0 3 0 1
R:R:F244 R:R:W243 9.02 8 Yes No 5 4 2 1
R:R:H261 R:R:W243 5.29 0 Yes No 2 4 2 1
L:L:?1 R:R:W243 15.14 8 Yes No 0 4 0 1
R:R:F257 R:R:L247 6.09 8 Yes No 3 3 1 1
L:L:?1 R:R:L247 7.36 8 Yes No 0 3 0 1
L:L:?1 R:R:W248 15.14 8 Yes Yes 0 3 0 1
L:L:?1 R:R:S253 11.98 8 Yes No 0 1 0 1
R:R:F257 R:R:H261 16.97 8 Yes Yes 3 2 1 2
L:L:?1 R:R:F257 12.95 8 Yes Yes 0 3 0 1
R:R:D254 R:R:S253 2.94 0 No No 1 1 2 1
R:R:S177 R:R:W248 2.47 0 No Yes 3 3 2 1
R:R:F185 R:R:W248 2 0 No Yes 3 3 2 1
R:R:C258 R:R:L25 1.59 0 No No 1 2 2 1
R:R:F170 R:R:S103 1.32 0 No No 3 5 1 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.01
Average Nodes In Shell20.00
Average Hubs In Shell6.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell21.00
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
7VV5 A Orphan A orphans MRGPRX2 Homo sapiens C48/80 - Gi1/Beta1/Gamma2 2.76 2021-12-01 10.1038/s41586-021-04077-y

A 2D representation of the interactions of 6IB in 7VV5
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:L22 R:R:W243 4.56 8 No Yes 1 4 1 1
L:L:?1 R:R:L22 4.91 8 Yes No 0 1 0 1
R:R:F170 R:R:T106 14.27 0 No No 3 5 1 2
R:R:C168 R:R:E164 4.56 0 No Yes 6 4 2 2
R:R:D184 R:R:E164 7.8 8 Yes Yes 3 4 1 2
R:R:E164 R:R:F244 5.83 8 Yes Yes 4 5 2 2
R:R:C168 R:R:C180 7.28 0 No No 6 9 2 1
L:L:?1 R:R:F170 5.4 8 Yes No 0 3 0 1
L:L:?1 R:R:S177 5.32 8 Yes No 0 3 0 1
R:R:C180 R:R:W248 3.92 8 No Yes 9 3 1 1
L:L:?1 R:R:C180 4.22 8 Yes No 0 9 0 1
R:R:Q181 R:R:W248 17.52 0 No Yes 3 3 2 1
R:R:D184 R:R:F244 11.94 8 Yes Yes 3 5 1 2
R:R:D184 R:R:W248 6.7 8 Yes Yes 3 3 1 1
L:L:?1 R:R:D184 8.42 8 Yes Yes 0 3 0 1
R:R:F239 R:R:W243 7.02 0 Yes Yes 6 4 2 1
R:R:F244 R:R:W243 9.02 8 Yes Yes 5 4 2 1
R:R:H261 R:R:W243 4.23 0 Yes Yes 2 4 2 1
L:L:?1 R:R:W243 22.2 8 Yes Yes 0 4 0 1
R:R:F257 R:R:L247 6.09 0 No No 3 3 2 1
L:L:?1 R:R:L247 4.91 8 Yes No 0 3 0 1
L:L:?1 R:R:W248 16.15 8 Yes Yes 0 3 0 1
L:L:?1 R:R:S253 7.98 8 Yes No 0 1 0 1
R:R:F257 R:R:H261 7.92 0 No Yes 3 2 2 2
R:R:G178 R:R:S177 3.71 0 No No 3 3 2 1
R:R:D254 R:R:S253 2.94 0 No No 1 1 2 1
R:R:F170 R:R:S103 1.32 0 No No 3 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.83
Average Nodes In Shell21.00
Average Hubs In Shell8.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell21.00
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
7VV6 A Orphan A orphans MRGPRX2 Homo sapiens C48/80 - - 3.3 2021-12-01 10.1038/s41586-021-04077-y

A 2D representation of the interactions of 6IB in 7VV6
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
L:L:?1 R:R:Q20 7.08 2 Yes No 0 4 0 1
R:R:L22 R:R:W243 4.56 2 No Yes 1 4 1 1
L:L:?1 R:R:L22 4.91 2 Yes No 0 1 0 1
R:R:F170 R:R:T106 14.27 0 No No 3 5 1 2
R:R:C168 R:R:E164 4.56 0 No Yes 6 4 2 1
R:R:D184 R:R:E164 7.8 2 Yes Yes 3 4 1 1
R:R:E164 R:R:F244 5.83 2 Yes Yes 4 5 1 2
L:L:?1 R:R:E164 3.52 2 Yes Yes 0 4 0 1
R:R:C168 R:R:C180 7.28 0 No No 6 9 2 1
L:L:?1 R:R:F170 5.4 2 Yes No 0 3 0 1
R:R:G178 R:R:S177 3.71 0 No No 3 3 2 1
L:L:?1 R:R:S177 5.32 2 Yes No 0 3 0 1
R:R:C180 R:R:W248 3.92 2 No Yes 9 3 1 1
L:L:?1 R:R:C180 4.22 2 Yes No 0 9 0 1
R:R:Q181 R:R:W248 17.52 0 No Yes 3 3 2 1
R:R:D184 R:R:F244 11.94 2 Yes Yes 3 5 1 2
R:R:D184 R:R:W248 6.7 2 Yes Yes 3 3 1 1
L:L:?1 R:R:D184 8.42 2 Yes Yes 0 3 0 1
R:R:F239 R:R:W243 7.02 0 Yes Yes 6 4 2 1
R:R:F244 R:R:W243 9.02 2 Yes Yes 5 4 2 1
R:R:H261 R:R:W243 4.23 0 Yes Yes 2 4 2 1
L:L:?1 R:R:W243 22.2 2 Yes Yes 0 4 0 1
R:R:F257 R:R:L247 6.09 0 No No 3 3 2 1
L:L:?1 R:R:L247 4.91 2 Yes No 0 3 0 1
L:L:?1 R:R:W248 16.15 2 Yes Yes 0 3 0 1
L:L:?1 R:R:S253 7.98 2 Yes No 0 1 0 1
R:R:F257 R:R:H261 7.92 0 No Yes 3 2 2 2
R:R:E164 R:R:G165 3.27 2 Yes No 4 3 1 2
R:R:D254 R:R:S253 2.94 0 No No 1 1 2 1
R:R:F170 R:R:S103 1.32 0 No No 3 5 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.19
Average Nodes In Shell23.00
Average Hubs In Shell8.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell24.00
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 Links9.33
Average Number Of Links With An Hub3.33
Average Interaction Strength9.01
Average Nodes In Shell21.33
Average Hubs In Shell7.33
Average Links In Shell27.33
Average Links Mediated by Hubs In Shell22.00

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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 🔍)