Target
DNA ligase
Ligand
BDBM50131424
Substrate
n/a
Meas. Tech.
ChEBML_1526866
IC50
110±n/a nM
Citation
 Murphy-Benenato, KEGingipalli, LBoriack-Sjodin, PAMartinez-Botella, GCarcanague, DEyermann, CJGowravaram, MHarang, JHale, MRIoannidis, GJahic, HJohnstone, MKutschke, ALaganas, VALoch, JTMiller, MDOguto, HPatel, SJ Negishi cross-coupling enabled synthesis of novel NAD(+)-dependent DNA ligase inhibitors and SAR development. Bioorg Med Chem Lett 25:5172-7 (2015) [PubMed]  Article 
Target
Name:
DNA ligase
Synonyms:
DNLJ_STAAU | Polydeoxyribonucleotide synthase [NAD(+)] | lig | ligA
Type:
PROTEIN
Mol. Mass.:
75059.93
Organism:
Staphylococcus aureus
Description:
ChEMBL_1281598
Residue:
667
Sequence:
MADLSSRVNELHDLLNQYSYEYYVEDNPSVPDSEYDKLLHELIKIEEEHPEYKTVDSPTVRVGGEAQASFNKVNHDTPMLSLGNAFNEDDLRKFDQRIREQIGNVEYMCELKIDGLAVSLKYVDGYFVQGLTRGDGTTGEDITENLKTIHAIPLKMKEPLNVEVRGEAYMPRRSFLRLNEEKEKNDEQLFANPRNAAAGSLRQLDSKLTAKRKLSVFIYSVNDFTDFNARSQSEALDELDKLGFTTNKNRARVNNIDGVLEYIEKWTSQRESLPYDIDGIVIKVNDLDQQDEMGFTQKSPRWAIAYKFPAEEVVTKLLDIELSIGRTGVVTPTAILEPVKVAGTTVSRASLHNEDLIHDRDIRIGDSVVVKKAGDIIPEVVRSIPERRPEDAVTYHMPTHCPSCGHELVRIEGEVALRCINPKCQAQLVEGLIHFVSRQAMNIDGLGTKIIQQLYQSELIKDVADIFYLTEEDLLPLDRMGQKKVDNLLAAIQQAKDNSLENLLFGLGIRHLGVKASQVLAEKYETIDRLLTVTEAELVEIHDIGDKVAQSVVTYLENEDIRALIQKLKDKHVNMIYKGIKTSDIEGHPEFSGKTIVLTGKLHQMTRNEASKWLASQGAKVTSSVTKNTDVVIAGEDAGSKLTKAQSLGIEIWTEQQFVDKQNELNS
  
Inhibitor
Name:
BDBM50131424
Synonyms:
CHEMBL3632772
Type:
Small organic molecule
Emp. Form.:
C16H22N6
Mol. Mass.:
298.3861
SMILES:
CCCCc1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Structure:
Search PDB for entries with ligand similarity: