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Target
DNA ligase
Ligand
BDBM50444688
Substrate
n/a
Meas. Tech.
ChEMBL_1281598 (CHEMBL3102283)
IC50
15000±n/a nM
Citation
 Murphy-Benenato, K; Wang, H; McGuire, HM; Davis, HE; Gao, N; Prince, DB; Jahic, H; Stokes, SS; Boriack-Sjodin, PA Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations. Bioorg Med Chem Lett 24:360-6 (2013) [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:
BDBM50444688
Synonyms:
CHEMBL3098810
Type:
Small organic molecule
Emp. Form.:
C9H8N4O2S
Mol. Mass.:
236.25
SMILES:
NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
Structure:
Search PDB for entries with ligand similarity: