BAY-598   Click here for help

GtoPdb Ligand ID: 8953

PDB Ligand
Compound class: Synthetic organic
Comment: BAY-598 is an inhibitor of the lysine methyltransferase SMYD2 [1]. Developed in a collaboration between Bayer and the Structural Genomics Consortium, the compound is available from the SGC's epigenetic probes set.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 113.55
Molecular weight 524.09
XLogP 4.28
No. Lipinski's rules broken 0
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Canonical SMILES N#CN=C(N1CC(C(=N1)c1ccc(c(c1)Cl)Cl)N(C(=O)CO)CC)Nc1cccc(c1)OC(F)F
Isomeric SMILES N#C/N=C(\N1C[C@@H](C(=N1)c1ccc(c(c1)Cl)Cl)N(C(=O)CO)CC)/Nc1cccc(c1)OC(F)F
InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 310264734
PubChem CID 117072551
RCSB PDB Ligand H41
Search Google for chemical match using the InChIKey OTTJIRVZJJGFTK-SFHVURJKSA-N
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SynPHARM 83226 (in complex with SET and MYND domain containing 2)
UniChem Compound Search for chemical match using the InChIKey OTTJIRVZJJGFTK-SFHVURJKSA-N
UniChem Connectivity Search for chemical match using the InChIKey OTTJIRVZJJGFTK-SFHVURJKSA-N

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BAY 598 (links to external site)
Cat. No. 5991