LLY-507   Click here for help

GtoPdb Ligand ID: 8239

PDB Ligand
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].
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2D Structure
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Physico-chemical Properties
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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
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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)
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Molecular structure representations generated using Open Babel