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Literature summary for 2.1.1.28 extracted from

  • Grunewald, G.L.; Romero, F.A.; Chieu, A.D.; Fincham, K.J.; Bhat, S.R.; Criscione, K.R.
    Exploring the active site of phenylethanolamine N-methyltransferase: 3-alkyl-7-substituted-1,2,3,4-tetrahydroisoquinoline inhibitors (2005), Bioorg. Med. Chem., 13, 1261-1273.
    View publication on PubMed

Crystallization (Commentary)

Crystallization (Comment) Organism
in complex with inhibitors 3-hydroxymethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline, 7-bromo-3-hydroxymethyl-1,2,3,4-tetrahydroisoquinoline, 3-hydroxyethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline, 3-hydroxypropyl-7-nitro-1,2,3,4-tetrahydroisoquinoline Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide high selectivity Homo sapiens
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide very high selectivity Homo sapiens
3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline high selectivity Homo sapiens
3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide very high selectivity Homo sapiens
3-butyl-7-nitro-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
3-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide moderate selectivity Homo sapiens
3-ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide moderate selectivity Homo sapiens
3-hydroxyethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
3-hydroxymethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline high selectivity Homo sapiens
3-hydroxypropyl-7-nitro-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
3-isopropyl-7-nitro-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
3-methyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
3-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide high selectivity Homo sapiens
3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline high selectivity Homo sapiens
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide high selectivity Homo sapiens
3-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide high selectivity Homo sapiens
3-propyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide moderate selectivity Homo sapiens
7-bromo-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline high selectivity Homo sapiens
7-bromo-3-butyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-bromo-3-hydroxyethyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-bromo-3-hydroxymethyl-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
7-bromo-3-hydroxypropyl-1,2,3,4-tetrahydroisoquinoline little selcetivity Homo sapiens
7-bromo-3-isopropyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens
7-bromo-3-pentyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-bromo-3-propyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-nitro-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-nitro-3-pentyl-1,2,3,4-tetrahydroisoquinoline little selectivity Homo sapiens
7-nitro-3-propyl-1,2,3,4-tetrahydroisoquinoline moderate selectivity Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens
-
recombinant enzyme
-
Homo sapiens
-
recombinant enzyme with C-terminal His6 tag
-

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000012
-
7-bromo-3-hydroxymethyl-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.000017
-
7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.000023
-
7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.000034
-
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.000047
-
3-hydroxymethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.000056
-
7-bromo-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.000072
-
3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.000077
-
3-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00012
-
7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00012
-
3-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00013
-
3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00015
-
3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00015
-
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00028
-
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00035
-
7-bromo-3-hydroxyethyl-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.00048
-
7-bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00048
-
7-bromo-3-propyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00049
-
3-ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00051
-
3-hydroxyethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.00051
-
3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.00053
-
7-nitro-3-propyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00082
-
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.00092
-
3-propyl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.0014
-
3-hydroxypropyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.0014
-
3-methyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.0017
-
7-bromo-3-hydroxypropyl-1,2,3,4-tetrahydroisoquinoline pH 8.0 Homo sapiens
0.0018
-
3-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide pH 8.0, 37°C Homo sapiens
0.0044
-
7-bromo-3-isopropyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.0046
-
3-isopropyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.0066
-
3-butyl-7-nitro-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.0076
-
7-bromo-3-butyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.0098
-
7-nitro-3-pentyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens
0.011
-
7-bromo-3-pentyl-1,2,3,4-tetrahydroisoquinoline pH 8.0, 37°C Homo sapiens