LLY-507

Ligand id: 8239

Name: LLY-507

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 67.54
Molecular weight 574.34
XLogP 5.9
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-cyano-5-(2-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}phenyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide
Comments
LLY-507 is a potent inhibitor of SMYD2 protein lysine methyltransferase activity, developed in a collaboration between the Structural Genomics Consortium (SGC) and Eli Lilly and Company [1].
Click here to link to the SGC's full list of epigenetics probes.
Database Links
GtoPdb PubChem SID 249565919
PubChem CID 91623361
RCSB PDB Ligand 3UJ
Search Google for chemical match using the InChIKey PNYRDVBFYVDJJI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PNYRDVBFYVDJJI
Search UniChem for chemical match using the InChIKey PNYRDVBFYVDJJI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PNYRDVBFYVDJJI
SynPHARM 81854 (in complex with SET and MYND domain containing 2)

Product suppliers

Tocris
LLY 507
Cat. No. 5365