ABL127   Click here for help

GtoPdb Ligand ID: 8608

Synonyms: ABL 127 | ABL-127
Compound class: Synthetic organic
Comment: ABL127 is reported to inhibit protein phosphatase methylesterase 1 (PPME1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 76.15
Molecular weight 332.14
XLogP 2.59
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)N1N(C(=O)OC)C(=O)C1(C1CCCC1)c1ccccc1
Isomeric SMILES COC(=O)N1N(C(=O)OC)C(=O)[C@@]1(C1CCCC1)c1ccccc1
InChI InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein phosphatase methylesterase 1 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.2x10-8 M) [1]