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
Search Google for chemical match using the InChIKey FMTVWAGUJRUAKE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FMTVWAGUJRUAKE
SynPHARM 83232 (in complex with protein arginine methyltransferase 6)
83231 (in complex with protein arginine methyltransferase 6)
UniChem Compound Search for chemical match using the InChIKey FMTVWAGUJRUAKE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FMTVWAGUJRUAKE-UHFFFAOYSA-N