CodeU2U
NameN-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
Synonyms
Identifier~{N}-[2-(1-azanylisoquinolin-6-yl)oxy-4-methyl-phenyl]-2-methoxy-benzenesulfonamide
FormulaC23 H21 N3 O4 S
Molecular Weight435.496
SMILESCc1ccc(c(c1)Oc2ccc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC
PubChem139030531
Formal Charge0
Total Atoms52
Total Chiral Atoms0
Total Bonds55
Total Aromatic Bonds23
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8DWH A Orphan A orphans MRGPRX1 Homo sapiens Compound-16 - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 3.25  2022-11-02  10.1038/s41589-022-01173-6

A 2D representation of the interactions of U2U in 8DWH
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:S95 R:R:Y82 3.82 0 No No 7 3 2 1
R:R:L98 R:R:Y82 3.52 0 No No 4 3 2 1
L:L:?1 R:R:Y82 3.07 7 Yes No 0 3 0 1
L:L:?1 R:R:K96 9.84 7 Yes No 0 5 0 1
R:R:P100 R:R:Y99 6.95 0 No Yes 4 3 2 1
R:R:M103 R:R:Y99 13.17 0 No Yes 2 3 2 1
R:R:E157 R:R:Y99 8.98 7 Yes Yes 4 3 1 1
R:R:F236 R:R:Y99 7.22 0 No Yes 4 3 2 1
L:L:?1 R:R:Y99 32.71 7 Yes Yes 0 3 0 1
R:R:E157 R:R:R153 9.3 7 Yes Yes 4 4 1 2
R:R:E157 R:R:F237 4.66 7 Yes Yes 4 5 1 2
L:L:?1 R:R:E157 8.09 7 Yes Yes 0 4 0 1
R:R:C161 R:R:C173 7.28 7 No No 4 9 1 1
L:L:?1 R:R:C161 6.92 7 Yes No 0 4 0 1
R:R:C173 R:R:D177 4.67 7 No Yes 9 4 1 1
L:L:?1 R:R:C173 5.54 7 Yes No 0 9 0 1
R:R:D177 R:R:F237 3.58 7 Yes Yes 4 5 1 2
R:R:D177 R:R:L240 8.14 7 Yes No 4 4 1 1
L:L:?1 R:R:D177 8.28 7 Yes Yes 0 4 0 1
R:R:F236 R:R:F237 6.43 0 No Yes 4 5 2 2
L:L:?1 R:R:L240 7.24 7 Yes No 0 4 0 1
R:R:E157 R:R:S176 2.87 7 Yes No 4 3 1 2
R:R:G162 R:R:S166 1.86 0 No No 2 1 1 2
L:L:?1 R:R:G162 1.49 7 Yes No 0 2 0 1
R:R:H92 R:R:K96 1.31 0 No No 1 5 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength9.24
Average Nodes In Shell20.00
Average Hubs In Shell6.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell20.00
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
8HJ5 A Orphan A orphans MRGPRX1 Homo sapiens PubChem 139030531 - chim(NtGi1-Gs-CtGq)/Beta1/Gamma2 3 2023-05-31 10.1371/journal.pbio.3001975

A 2D representation of the interactions of U2U in 8HJ5
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:K96 R:R:W158 8.12 3 No Yes 5 4 1 1
L:L:?1 R:R:K96 17.22 3 Yes No 0 5 0 1
R:R:P100 R:R:Y99 5.56 0 No Yes 4 3 2 1
R:R:M103 R:R:Y99 7.18 3 No Yes 2 3 2 1
R:R:E157 R:R:Y99 10.1 3 Yes Yes 4 3 1 1
R:R:F236 R:R:Y99 5.16 3 Yes Yes 4 3 1 1
L:L:?1 R:R:Y99 31.69 3 Yes Yes 0 3 0 1
R:R:M103 R:R:R153 2.48 3 No Yes 2 4 2 2
R:R:F237 R:R:M103 2.49 3 Yes No 5 2 1 2
R:R:E157 R:R:R153 11.63 3 Yes Yes 4 4 1 2
R:R:R153 R:R:T180 10.35 3 Yes No 4 5 2 2
R:R:F237 R:R:R153 4.28 3 Yes Yes 5 4 1 2
R:R:E157 R:R:F237 4.66 3 Yes Yes 4 5 1 1
L:L:?1 R:R:E157 11.56 3 Yes Yes 0 4 0 1
R:R:G162 R:R:W158 2.81 0 No Yes 2 4 2 1
R:R:F163 R:R:W158 7.02 0 No Yes 4 4 2 1
L:L:?1 R:R:W158 6.95 3 Yes Yes 0 4 0 1
R:R:C161 R:R:C173 7.28 3 No No 4 9 1 1
L:L:?1 R:R:C161 2.77 3 Yes No 0 4 0 1
L:L:?1 R:R:C173 5.54 3 Yes No 0 9 0 1
R:R:D177 R:R:F237 8.36 3 Yes Yes 4 5 1 1
R:R:D177 R:R:L240 2.71 3 Yes Yes 4 4 1 1
R:R:D177 R:R:W241 7.82 3 Yes No 4 3 1 2
L:L:?1 R:R:D177 11.84 3 Yes Yes 0 4 0 1
R:R:F237 R:R:T180 7.78 3 Yes No 5 5 1 2
R:R:F236 R:R:F237 5.36 3 Yes Yes 4 5 1 1
R:R:F236 R:R:L240 7.31 3 Yes Yes 4 4 1 1
L:L:?1 R:R:F236 3.19 3 Yes Yes 0 4 0 1
L:L:?1 R:R:F237 4.25 3 Yes Yes 0 5 0 1
R:R:L240 R:R:W241 4.56 3 Yes No 4 3 1 2
L:L:?1 R:R:L240 15.69 3 Yes Yes 0 4 0 1
R:R:D177 R:R:S176 1.47 3 Yes No 4 3 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub7.00
Average Interaction Strength11.07
Average Nodes In Shell19.00
Average Hubs In Shell9.00
Average Links In Shell32.00
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 🔍)
StatisticsValue
Average Number Of Links9.50
Average Number Of Links With An Hub5.00
Average Interaction Strength10.16
Average Nodes In Shell19.50
Average Hubs In Shell7.50
Average Links In Shell28.50
Average Links Mediated by Hubs In Shell25.50

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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 🔍)