LLY-507   

GtoPdb Ligand ID: 8239

Compound class: Synthetic organic
Comment: 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.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 67.54
Molecular weight 574.34
XLogP 6.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(cc(c1)c1ccccc1N1CCN(CC1)CCn1cc(c2c1cccc2)C)C(=O)NCCCN1CCCC1
Isomeric SMILES N#Cc1cc(cc(c1)c1ccccc1N1CCN(CC1)CCn1cc(c2c1cccc2)C)C(=O)NCCCN1CCCC1
InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
InChI Key PNYRDVBFYVDJJI-UHFFFAOYSA-N
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
GtoPdb PubChem SID 249565919
PubChem CID 91623361
RCSB PDB Ligand 3UJ
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SynPHARM 81854 (in complex with SET and MYND domain containing 2)

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Tocris
LLY 507
Cat. No. 5365