MS023   Click here for help

GtoPdb Ligand ID: 8955

PDB Ligand
Compound class: Synthetic organic
Comment: MS023 is an inhibitor of type I arginine methyltransferases (PRMTs) [1-2]. Type I PRMTs include PRMT1, 3, 4, 6 and 8. These enzymes catalyze mono- and asymmetric dimethylation of arginine residues. MS023 is being made available from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 54.28
Molecular weight 287.2
XLogP 2.4
No. Lipinski's rules broken 0
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Canonical SMILES NCCN(Cc1c[nH]cc1c1ccc(cc1)OC(C)C)C
Isomeric SMILES NCCN(Cc1c[nH]cc1c1ccc(cc1)OC(C)C)C
InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
Bioactivity Comments
MS023 is inactive against type II and type III PRMTs, lysine methyltransferases, DNA methyltransferases, lysine demethylases, or methyllysine and methylarginine reader proteins [1]
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein arginine methyltransferase 6 Hs Inhibitor Inhibition 8.2 pKd - 1
pKd 8.2 (Kd 6x10-9 M) [1]
protein arginine methyltransferase 6 Hs Inhibitor Inhibition 9.1 pKi - 1
pKi 9.1 (Ki 8x10-10 M) [1]
protein arginine methyltransferase 8 Hs Inhibitor Inhibition 8.9 pKi - 1
pKi 8.9 (Ki 1.3x10-9 M) [1]
protein arginine methyltransferase 1 Hs Inhibitor Inhibition 8.0 pKi - 1
pKi 8.0 (Ki 1.1x10-8 M) [1]
coactivator associated arginine methyltransferase 1 Hs Inhibitor Inhibition 7.6 pKi - 1
pKi 7.6 (Ki 2.3x10-8 M) [1]
protein arginine methyltransferase 3 Hs Inhibitor Inhibition 7.3 pKi - 1
pKi 7.3 (Ki 5.5x10-8 M) [1]