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
SMILES / InChI / InChIKey
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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
InChI Key FMTVWAGUJRUAKE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2-aminoethyl)(methyl)({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)amine
Database Links Click here for help
GtoPdb PubChem SID 310264736
PubChem CID 92136227
RCSB PDB Ligand 5L6
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SynPHARM 83232 (in complex with protein arginine methyltransferase 6)
83231 (in complex with protein arginine methyltransferase 6)