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Target
DNA ligase
Ligand
BDBM50131477
Substrate
n/a
Meas. Tech.
ChEBML_1526866
IC50
530±n/a nM
Citation
 Murphy-Benenato, KE; Gingipalli, L; Boriack-Sjodin, PA; Martinez-Botella, G; Carcanague, D; Eyermann, CJ; Gowravaram, M; Harang, J; Hale, MR; Ioannidis, G; Jahic, H; Johnstone, M; Kutschke, A; Laganas, VA; Loch, JT; Miller, MD; Oguto, H; Patel, 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:
BDBM50131477
Synonyms:
CHEMBL3632785
Type:
Small organic molecule
Emp. Form.:
C18H19N7O2S
Mol. Mass.:
397.454
SMILES:
CCOC(=O)c1csc(n1)-c1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Structure:
Search PDB for entries with ligand similarity: