Code8EH
Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
Synonyms
Identifier(1~{R},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
FormulaC24 H27 N7 O5 S
Molecular Weight525.58
SMILESCc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(cn4)C)O
PubChem122701908
Formal Charge0
Total Atoms64
Total Chiral Atoms2
Total Bonds67
Total Aromatic Bonds23
Networks3
 missing image

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
7SUS A Peptide Apelin Apelin Homo sapiens PubChem 122701908 - - 2.7 2022-07-27 10.1038/s41594-022-00797-5

A 2D representation of the interactions of 8EH in 7SUS
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:L82 R:R:Y35 3.52 0 Yes Yes 7 7 2 2
R:R:W85 R:R:Y35 8.68 1 Yes Yes 6 7 1 2
R:R:F78 R:R:Y299 9.28 1 No Yes 6 7 1 1
R:R:F78 R:R:S302 3.96 1 No No 6 8 1 2
L:L:?1 R:R:F78 3.51 1 Yes No 0 6 0 1
R:R:I109 R:R:T81 7.6 0 No Yes 6 7 1 2
R:R:T81 R:R:Y299 4.99 0 Yes Yes 7 7 2 1
R:R:L82 R:R:Y299 8.21 0 Yes Yes 7 7 2 1
R:R:T89 R:R:W85 7.28 0 No Yes 5 6 2 1
R:R:T295 R:R:W85 3.64 1 No Yes 5 6 1 1
R:R:W85 R:R:Y299 10.61 1 Yes Yes 6 7 1 1
L:L:?1 R:R:W85 15.58 1 Yes Yes 0 6 0 1
R:R:R168 R:R:S106 10.54 1 Yes No 5 5 1 1
L:L:?1 R:R:S106 3.24 1 Yes No 0 5 0 1
L:L:?1 R:R:I109 11.31 1 Yes No 0 6 0 1
R:R:F110 R:R:M113 6.22 1 Yes Yes 5 7 1 2
R:R:F110 R:R:Y114 6.19 1 Yes Yes 5 6 1 2
R:R:F110 R:R:V164 3.93 1 Yes No 5 4 1 2
R:R:F110 R:R:S205 5.28 1 Yes No 5 4 1 2
R:R:F110 R:R:Y264 3.09 1 Yes Yes 5 6 1 1
L:L:?1 R:R:F110 6.14 1 Yes Yes 0 5 0 1
R:R:M113 R:R:Y114 3.59 1 Yes Yes 7 6 2 2
R:R:M113 R:R:W261 4.65 1 Yes Yes 7 9 2 2
R:R:M113 R:R:Y264 3.59 1 Yes Yes 7 6 2 1
R:R:S205 R:R:Y114 5.09 1 No Yes 4 6 2 2
R:R:C181 R:R:R168 5.57 1 No Yes 9 5 2 1
R:R:M183 R:R:R168 9.93 0 No Yes 5 5 2 1
L:L:?1 R:R:R168 23.62 1 Yes Yes 0 5 0 1
R:R:H265 R:R:W261 7.41 1 Yes Yes 8 9 2 2
R:R:S298 R:R:W261 3.71 0 No Yes 7 9 1 2
R:R:H265 R:R:Y264 10.89 1 Yes Yes 8 6 2 1
R:R:K268 R:R:Y264 7.17 1 No Yes 5 6 1 1
R:R:F291 R:R:Y264 4.13 1 Yes Yes 4 6 1 1
L:L:?1 R:R:Y264 11.82 1 Yes Yes 0 6 0 1
R:R:F291 R:R:V267 3.93 1 Yes No 4 4 1 2
R:R:F291 R:R:K268 6.2 1 Yes No 4 5 1 1
L:L:?1 R:R:K268 11.17 1 Yes No 0 5 0 1
L:L:?1 R:R:Y271 29.55 1 Yes No 0 4 0 1
L:L:?1 R:R:M288 3.05 1 Yes No 0 4 0 1
R:R:F291 R:R:T295 3.89 1 Yes No 4 5 1 1
L:L:?1 R:R:F291 23.68 1 Yes Yes 0 4 0 1
L:L:?1 R:R:T295 9.55 1 Yes No 0 5 0 1
L:L:?1 R:R:S298 4.32 1 Yes No 0 7 0 1
L:L:?1 R:R:Y299 5.91 1 Yes Yes 0 7 0 1
R:R:F291 R:R:P292 1.44 1 Yes No 4 4 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub6.00
Average Interaction Strength11.60
Average Nodes In Shell30.00
Average Hubs In Shell14.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell44.00
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
7W0L A Peptide Apelin Apelin Homo sapiens PubChem 122701908 - Gi1/Beta1/Gamma2 3.57 2022-07-27 10.1038/s41594-022-00797-5

A 2D representation of the interactions of 8EH in 7W0L
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
S:S:I31 S:S:Y35 7.25 3 Yes Yes 6 7 2 1
S:S:C296 S:S:I31 1.64 3 Yes Yes 5 6 2 2
S:S:L82 S:S:Y35 4.69 3 Yes Yes 7 7 2 1
S:S:A86 S:S:Y35 2.67 0 No Yes 6 7 2 1
S:S:C296 S:S:Y35 5.38 3 Yes Yes 5 7 2 1
S:S:Y35 W:W:?1 1.69 3 Yes Yes 7 0 1 0
S:S:L82 S:S:V38 1.49 3 Yes No 7 7 2 2
S:S:V38 S:S:Y299 3.79 3 No Yes 7 7 2 1
S:S:F78 S:S:I109 2.51 3 Yes Yes 6 6 1 1
S:S:F78 S:S:N112 8.46 3 Yes Yes 6 8 1 2
S:S:F78 S:S:Y299 13.41 3 Yes Yes 6 7 1 1
S:S:F78 W:W:?1 3.51 3 Yes Yes 6 0 1 0
S:S:T81 S:S:W85 3.64 3 No Yes 7 6 2 1
S:S:S105 S:S:T81 4.8 3 No No 5 7 2 2
S:S:I109 S:S:T81 3.04 3 Yes No 6 7 1 2
S:S:L82 S:S:Y299 11.72 3 Yes Yes 7 7 2 1
S:S:W85 S:S:Y88 3.86 3 Yes Yes 6 5 1 2
S:S:W85 S:S:W95 10.31 3 Yes Yes 6 8 1 2
S:S:S105 S:S:W85 3.71 3 No Yes 5 6 2 1
S:S:I109 S:S:W85 2.35 3 Yes Yes 6 6 1 1
S:S:W85 W:W:?1 5.74 3 Yes Yes 6 0 1 0
S:S:W95 S:S:Y88 6.75 3 Yes Yes 8 5 2 2
S:S:S106 S:S:V164 3.23 0 No Yes 5 4 2 2
S:S:R168 S:S:S106 11.86 0 Yes No 5 5 1 2
S:S:F110 S:S:I109 2.51 3 No Yes 5 6 1 1
S:S:I109 S:S:Y299 2.42 3 Yes Yes 6 7 1 1
S:S:I109 W:W:?1 8.22 3 Yes Yes 6 0 1 0
S:S:F110 S:S:V164 7.87 3 No Yes 5 4 1 2
S:S:F110 W:W:?1 8.77 3 No Yes 5 0 1 0
S:S:M113 S:S:Y114 8.38 3 Yes No 7 6 1 2
S:S:M113 S:S:W261 3.49 3 Yes Yes 7 9 1 1
S:S:H265 S:S:M113 2.63 0 Yes Yes 8 7 2 1
S:S:M113 W:W:?1 3.05 3 Yes Yes 7 0 1 0
S:S:V117 S:S:W261 3.68 0 No Yes 7 9 2 1
S:S:M183 S:S:V164 3.04 0 No Yes 5 4 2 2
S:S:M183 S:S:R168 6.2 0 No Yes 5 5 2 1
S:S:R168 W:W:?1 4.37 0 Yes Yes 5 0 1 0
S:S:C260 S:S:F257 4.19 3 Yes Yes 7 8 2 2
S:S:F257 S:S:W261 6.01 3 Yes Yes 8 9 2 1
S:S:F257 S:S:N301 2.42 3 Yes Yes 8 9 2 2
S:S:C260 S:S:W261 5.22 3 Yes Yes 7 9 2 1
S:S:C260 S:S:N301 6.3 3 Yes Yes 7 9 2 2
S:S:W261 S:S:Y264 2.89 3 Yes Yes 9 6 1 1
S:S:S298 S:S:W261 6.18 3 No Yes 7 9 1 1
S:S:N301 S:S:W261 3.39 3 Yes Yes 9 9 2 1
S:S:W261 W:W:?1 2.46 3 Yes Yes 9 0 1 0
S:S:H265 S:S:Y264 5.44 0 Yes Yes 8 6 2 1
S:S:K268 S:S:Y264 8.36 3 Yes Yes 5 6 2 1
S:S:F291 S:S:Y264 6.19 3 Yes Yes 4 6 1 1
S:S:C294 S:S:Y264 5.38 3 No Yes 6 6 2 1
S:S:Y264 W:W:?1 7.6 3 Yes Yes 6 0 1 0
S:S:F291 S:S:V267 2.62 3 Yes No 4 4 1 2
S:S:C294 S:S:V267 1.71 3 No No 6 4 2 2
S:S:D284 S:S:Y271 2.3 0 No No 4 4 2 1
S:S:L287 S:S:Y271 2.34 0 No No 4 4 2 1
S:S:Y271 W:W:?1 17.73 0 No Yes 4 0 1 0
S:S:C294 S:S:F291 2.79 3 No Yes 6 4 2 1
S:S:F291 W:W:?1 20.17 3 Yes Yes 4 0 1 0
S:S:C296 S:S:T295 1.69 3 Yes No 5 5 2 1
S:S:T295 W:W:?1 14.86 0 No Yes 5 0 1 0
S:S:S298 S:S:Y299 6.36 3 No Yes 7 7 1 1
S:S:S298 W:W:?1 2.16 3 No Yes 7 0 1 0
S:S:Y299 W:W:?1 5.06 3 Yes Yes 7 0 1 0
S:S:K103 S:S:R168 1.24 0 No Yes 7 5 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub10.00
Average Interaction Strength7.53
Average Nodes In Shell40.00
Average Hubs In Shell23.00
Average Links In Shell64.00
Average Links Mediated by Hubs In Shell60.00
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 8EH in 7W0L
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:L82 R:R:Y35 10.55 2 Yes No 7 7 2 2
R:R:T295 R:R:Y35 3.75 2 No No 5 7 1 2
R:R:V38 R:R:V79 1.6 2 No Yes 7 6 2 2
R:R:V38 R:R:Y299 5.05 2 No Yes 7 7 2 1
R:R:F78 R:R:V79 2.62 2 Yes Yes 6 6 1 2
R:R:F78 R:R:N112 7.25 2 Yes No 6 8 1 2
R:R:F78 R:R:M113 3.73 2 Yes Yes 6 7 1 2
R:R:F78 R:R:Y299 15.47 2 Yes Yes 6 7 1 1
L:L:?1 R:R:F78 4.39 2 Yes Yes 0 6 0 1
R:R:L82 R:R:V79 1.49 2 Yes Yes 7 6 2 2
R:R:V79 R:R:Y299 3.79 2 Yes Yes 6 7 2 1
R:R:S302 R:R:V79 3.23 2 No Yes 8 6 2 2
R:R:L82 R:R:Y299 5.86 2 Yes Yes 7 7 2 1
R:R:W85 R:R:Y88 3.86 2 Yes No 6 5 1 2
R:R:S105 R:R:W85 3.71 2 No Yes 5 6 2 1
R:R:I109 R:R:W85 3.52 2 No Yes 6 6 1 1
L:L:?1 R:R:W85 13.12 2 Yes Yes 0 6 0 1
R:R:C102 R:R:R168 2.79 2 Yes Yes 9 5 2 1
R:R:C102 R:R:C181 7.28 2 Yes No 9 9 2 2
R:R:F110 R:R:S106 2.64 2 Yes Yes 5 5 1 1
R:R:S106 R:R:V164 3.23 2 Yes Yes 5 4 1 2
R:R:R168 R:R:S106 10.54 2 Yes Yes 5 5 1 1
L:L:?1 R:R:S106 2.16 2 Yes Yes 0 5 0 1
L:L:?1 R:R:I109 10.28 2 Yes No 0 6 0 1
R:R:F110 R:R:M113 3.73 2 Yes Yes 5 7 1 2
R:R:F110 R:R:V164 9.18 2 Yes Yes 5 4 1 2
L:L:?1 R:R:F110 4.39 2 Yes Yes 0 5 0 1
R:R:M113 R:R:W261 9.31 0 Yes Yes 7 9 2 1
R:R:F257 R:R:V117 3.93 2 Yes No 8 7 2 2
R:R:V117 R:R:W261 2.45 2 No Yes 7 9 2 1
R:R:R168 R:R:V164 3.92 2 Yes Yes 5 4 1 2
R:R:M183 R:R:V164 4.56 2 No Yes 5 4 2 2
R:R:C181 R:R:R168 5.57 2 No Yes 9 5 2 1
R:R:M183 R:R:R168 9.93 2 No Yes 5 5 2 1
L:L:?1 R:R:R168 3.5 2 Yes Yes 0 5 0 1
R:R:F210 R:R:F257 2.14 2 Yes Yes 8 8 2 2
R:R:F210 R:R:W261 2 2 Yes Yes 8 9 2 1
R:R:F210 R:R:H265 12.44 2 Yes Yes 8 8 2 2
R:R:F257 R:R:W261 6.01 2 Yes Yes 8 9 2 1
R:R:C260 R:R:W261 5.22 0 No Yes 7 9 2 1
R:R:W261 R:R:Y264 6.75 2 Yes Yes 9 6 1 1
R:R:H265 R:R:W261 2.12 2 Yes Yes 8 9 2 1
R:R:S298 R:R:W261 11.12 0 No Yes 7 9 2 1
L:L:?1 R:R:W261 1.64 2 Yes Yes 0 9 0 1
R:R:H265 R:R:Y264 7.62 2 Yes Yes 8 6 2 1
R:R:F291 R:R:Y264 5.16 2 Yes Yes 4 6 1 1
L:L:?1 R:R:Y264 5.06 2 Yes Yes 0 6 0 1
R:R:F291 R:R:V267 2.62 2 Yes No 4 4 1 2
R:R:C294 R:R:V267 5.12 2 No No 6 4 2 2
L:L:?1 R:R:K268 6.09 2 Yes No 0 5 0 1
L:L:?1 R:R:Y271 12.66 2 Yes No 0 4 0 1
L:L:?1 R:R:M288 6.11 2 Yes No 0 4 0 1
R:R:C294 R:R:F291 2.79 2 No Yes 6 4 2 1
R:R:F291 R:R:T295 3.89 2 Yes No 4 5 1 1
L:L:?1 R:R:F291 14.03 2 Yes Yes 0 4 0 1
L:L:?1 R:R:T295 13.8 2 Yes No 0 5 0 1
R:R:S302 R:R:Y299 3.82 2 No Yes 8 7 2 1
L:L:?1 R:R:Y299 5.91 2 Yes Yes 0 7 0 1
R:R:K25 R:R:M288 1.44 0 No No 4 4 2 1
R:R:D284 R:R:M288 1.39 0 No No 4 4 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub9.00
Average Interaction Strength7.37
Average Nodes In Shell38.00
Average Hubs In Shell18.00
Average Links In Shell60.00
Average Links Mediated by Hubs In Shell56.00
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
7W0M A Peptide Apelin Apelin Homo sapiens PubChem 122701908 - Gi1/Beta1/Gamma2 3.71 2022-07-27 10.1038/s41594-022-00797-5

A 2D representation of the interactions of 8EH in 7W0M
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:F78 R:R:N112 7.25 0 Yes Yes 6 8 1 2
R:R:F78 R:R:M113 4.98 0 Yes No 6 7 1 2
R:R:F78 R:R:Y299 6.19 0 Yes Yes 6 7 1 2
L:L:?1 R:R:F78 2.63 10 Yes Yes 0 6 0 1
R:R:T81 R:R:W85 2.43 10 Yes Yes 7 6 2 1
R:R:S105 R:R:T81 4.8 10 No Yes 5 7 2 2
R:R:L108 R:R:T81 7.37 0 Yes Yes 4 7 2 2
R:R:S105 R:R:W85 9.88 10 No Yes 5 6 2 1
R:R:R168 R:R:W85 3 0 No Yes 5 6 2 1
L:L:?1 R:R:W85 13.94 10 Yes Yes 0 6 0 1
R:R:I109 R:R:L108 4.28 10 No Yes 6 4 1 2
R:R:L108 R:R:N112 2.75 0 Yes Yes 4 8 2 2
R:R:F110 R:R:I109 5.02 10 Yes No 5 6 1 1
L:L:?1 R:R:I109 9.25 10 Yes No 0 6 0 1
R:R:F110 R:R:Y114 3.09 10 Yes Yes 5 6 1 2
R:R:F110 R:R:V164 10.49 10 Yes No 5 4 1 2
L:L:?1 R:R:F110 11.4 10 Yes Yes 0 5 0 1
R:R:M113 R:R:Y114 5.99 0 No Yes 7 6 2 2
R:R:H265 R:R:Y264 5.44 0 No No 8 6 2 1
R:R:K268 R:R:Y264 14.33 10 No No 5 6 1 1
L:L:?1 R:R:Y264 15.19 10 Yes No 0 6 0 1
R:R:F291 R:R:V267 2.62 0 No No 4 4 1 2
L:L:?1 R:R:K268 3.05 10 Yes No 0 5 0 1
R:R:S275 R:R:Y271 10.17 0 No No 4 4 2 1
L:L:?1 R:R:Y271 8.44 10 Yes No 0 4 0 1
R:R:L287 R:R:M288 2.83 0 No No 4 4 2 1
R:R:F291 R:R:P292 4.33 0 No No 4 4 1 2
L:L:?1 R:R:F291 15.79 10 Yes No 0 4 0 1
L:L:?1 R:R:M288 1.02 10 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.97
Average Nodes In Shell24.00
Average Hubs In Shell9.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell23.00
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 Links12.75
Average Number Of Links With An Hub7.00
Average Interaction Strength8.87
Average Nodes In Shell33.00
Average Hubs In Shell16.00
Average Links In Shell49.50
Average Links Mediated by Hubs In Shell45.75

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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 🔍)