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
Database Links
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)
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.