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
SMILES / InChI / InChIKey
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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
InChI Key OTTJIRVZJJGFTK-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(4S)-1-[(Z)-N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
Database Links Click here for help
GtoPdb PubChem SID 310264734
PubChem CID 117072551
RCSB PDB Ligand H41
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SynPHARM 83226 (in complex with SET and MYND domain containing 2)

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Tocris
BAY 598
Cat. No. 5991