Code9P2
Name1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
Synonyms
Identifier1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
FormulaC36 H35 N3 O4
Molecular Weight573.681
SMILESCCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7
PubChem10210160
Formal Charge0
Total Atoms78
Total Chiral Atoms0
Total Bonds84
Total Aromatic Bonds29
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
5O9H A Peptide Complement peptide C5a1 Homo sapiens - NDT9513727 - 2.7 2018-01-10 10.1038/nature25025

A 2D representation of the interactions of 9P2 in 5O9H
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:T129 R:R:W74 4.85 0 No Yes 6 7 1 2
R:R:I124 R:R:P214 5.08 0 No No 8 9 2 1
R:R:L125 R:R:L163 5.54 3 No No 6 4 1 1
R:R:L125 W:W:?1 8.24 3 No Yes 6 0 1 0
R:R:A128 W:W:?1 9.38 0 No Yes 7 0 1 0
R:R:T129 W:W:?1 5.85 0 No Yes 6 0 1 0
R:R:L152 R:R:L156 4.15 0 No No 3 5 2 1
R:R:L156 W:W:?1 3.66 0 No Yes 5 0 1 0
R:R:V159 W:W:?1 9.86 0 No Yes 1 0 1 0
R:R:L163 W:W:?1 3.66 3 No Yes 4 0 1 0
R:R:L209 R:R:V205 2.98 0 No No 4 3 1 2
R:R:L209 W:W:?1 3.66 0 No Yes 4 0 1 0
R:R:P214 R:R:W213 4.05 3 No No 9 5 1 1
R:R:T217 R:R:W213 10.92 3 No No 5 5 1 1
R:R:W213 W:W:?1 19.59 3 No Yes 5 0 1 0
R:R:P214 W:W:?1 5.43 3 No Yes 9 0 1 0
R:R:T217 W:W:?1 4.88 3 No Yes 5 0 1 0
R:R:I155 R:R:V159 1.54 0 No No 2 1 2 1
R:R:L163 R:R:L166 1.38 3 No No 4 4 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub0.00
Average Interaction Strength7.42
Average Nodes In Shell17.00
Average Hubs In Shell2.00
Average Links In Shell19.00
Average Links Mediated by Hubs In Shell11.00
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
5O9H_poly A Peptide Complement peptide C5a1 Homo sapiens - NDT9513727 - 2.7 2018-01-10 10.1038/nature25025

A 2D representation of the interactions of 9P2 in 5O9H_poly
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:T129 R:R:W74 4.85 0 No Yes 6 7 1 2
R:R:I124 R:R:P214 5.08 0 No No 8 9 2 1
R:R:L125 R:R:L163 5.54 1 No No 6 4 1 1
R:R:L125 W:W:?1 8.24 1 No Yes 6 0 1 0
R:R:A128 W:W:?1 9.38 0 No Yes 7 0 1 0
R:R:T129 W:W:?1 5.85 0 No Yes 6 0 1 0
R:R:L152 R:R:L156 4.15 0 No No 3 5 2 1
R:R:L156 W:W:?1 3.66 0 No Yes 5 0 1 0
R:R:V159 W:W:?1 9.86 0 No Yes 1 0 1 0
K:K:?1 R:R:V159 10.84 1 Yes No 0 1 2 1
R:R:L163 S:S:L166 4.15 1 No No 4 4 1 1
R:R:L163 W:W:?1 3.66 1 No Yes 4 0 1 0
R:R:L209 R:R:V205 2.98 1 No No 4 3 1 2
R:R:L209 S:S:L166 4.15 1 No No 4 4 1 1
R:R:L209 W:W:?1 3.66 1 No Yes 4 0 1 0
R:R:P214 R:R:W213 4.05 1 No No 9 5 1 1
R:R:T217 R:R:W213 10.92 1 No No 5 5 1 1
R:R:W213 W:W:?1 19.59 1 No Yes 5 0 1 0
R:R:P214 W:W:?1 5.43 1 No Yes 9 0 1 0
R:R:T217 W:W:?1 4.88 1 No Yes 5 0 1 0
S:S:L125 S:S:L163 5.54 1 No Yes 6 4 2 1
K:K:?1 S:S:L125 7.33 1 Yes No 0 6 2 2
S:S:G162 W:W:?1 4.53 0 No Yes 4 0 1 0
S:S:L163 S:S:L167 4.15 1 Yes No 4 4 1 2
S:S:L163 W:W:?1 3.66 1 Yes Yes 4 0 1 0
K:K:?1 S:S:L163 4.58 1 Yes Yes 0 4 2 1
S:S:L166 W:W:?1 9.16 1 No Yes 4 0 1 0
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.04
Average Nodes In Shell21.00
Average Hubs In Shell4.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell19.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of 9P2 in 5O9H_poly
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:V159 W:W:?1 9.86 0 No Yes 1 0 1 2
K:K:?1 R:R:V159 10.84 1 Yes No 0 1 0 1
S:S:T129 S:S:W74 3.64 1 No Yes 6 7 1 2
S:S:I124 S:S:P214 6.77 0 No No 8 9 2 1
S:S:A160 S:S:L125 3.15 0 No No 6 6 2 1
S:S:L125 S:S:L163 5.54 1 No Yes 6 4 1 1
K:K:?1 S:S:L125 7.33 1 Yes No 0 6 0 1
K:K:?1 S:S:A128 9.38 1 Yes No 0 7 0 1
S:S:L156 S:S:T129 4.42 1 No No 5 6 1 1
K:K:?1 S:S:T129 6.83 1 Yes No 0 6 0 1
S:S:L152 S:S:L156 5.54 0 No No 3 5 2 1
K:K:?1 S:S:L156 5.5 1 Yes No 0 5 0 1
K:K:?1 S:S:V159 9.86 1 Yes No 0 1 0 1
S:S:L163 S:S:L167 4.15 1 Yes No 4 4 1 2
S:S:L163 W:W:?1 3.66 1 Yes Yes 4 0 1 2
K:K:?1 S:S:L163 4.58 1 Yes Yes 0 4 0 1
S:S:L209 S:S:V205 2.98 0 No No 4 3 1 2
K:K:?1 S:S:L209 8.24 1 Yes No 0 4 0 1
S:S:P214 S:S:W213 4.05 1 No Yes 9 5 1 1
S:S:T217 S:S:W213 10.92 1 No Yes 5 5 1 1
K:K:?1 S:S:W213 21.86 1 Yes Yes 0 5 0 1
K:K:?1 S:S:P214 7.61 1 Yes No 0 9 0 1
K:K:?1 S:S:T217 4.88 1 Yes No 0 5 0 1
S:S:L216 S:S:W213 2.28 0 No Yes 2 5 2 1
K:K:?1 R:R:I155 1.89 1 Yes No 0 2 0 1
S:S:I155 S:S:V159 1.54 0 No No 2 1 2 1
S:S:V208 S:S:W213 1.23 0 No Yes 4 5 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub2.00
Average Interaction Strength8.23
Average Nodes In Shell23.00
Average Hubs In Shell5.00
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
6C1Q A Peptide Complement peptide C5a1 Homo sapiens PMX53 NDT9513727 - 2.9 2018-05-30 10.1038/s41594-018-0067-z

A 2D representation of the interactions of 9P2 in 6C1Q
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:I124 R:R:P214 6.77 4 No No 8 9 1 1
R:R:F251 R:R:I124 12.56 0 No No 9 8 2 1
R:R:I124 W:W:?1 3.78 4 No Yes 8 0 1 0
R:R:L125 R:R:L163 5.54 0 No No 6 4 1 2
R:R:L125 W:W:?1 7.33 0 No Yes 6 0 1 0
R:R:A128 W:W:?1 8.34 0 No Yes 7 0 1 0
R:R:T129 W:W:?1 5.85 0 No Yes 6 0 1 0
R:R:V159 W:W:?1 10.84 0 No Yes 1 0 1 0
R:R:L209 R:R:V205 2.98 0 No No 4 3 1 2
R:R:L209 W:W:?1 5.5 0 No Yes 4 0 1 0
R:R:P214 R:R:W213 4.05 4 No No 9 5 1 1
R:R:T217 R:R:W213 9.7 4 No No 5 5 1 1
R:R:W213 W:W:?1 18.09 4 No Yes 5 0 1 0
R:R:P214 W:W:?1 6.52 4 No Yes 9 0 1 0
R:R:T217 W:W:?1 5.85 4 No Yes 5 0 1 0
R:R:A156 R:R:T129 1.68 0 No No 5 6 2 1
R:R:I155 R:R:V159 1.54 0 No No 2 1 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub0.00
Average Interaction Strength8.01
Average Nodes In Shell15.00
Average Hubs In Shell1.00
Average Links In Shell17.00
Average Links Mediated by Hubs In Shell9.00
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 Links11.00
Average Number Of Links With An Hub0.75
Average Interaction Strength7.68
Average Nodes In Shell19.00
Average Hubs In Shell3.00
Average Links In Shell22.50
Average Links Mediated by Hubs In Shell15.00

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 🔍)