Reaction Details Report a problem with these data
Target
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase
Ligand
BDBM50371273
Substrate
n/a
Meas. Tech.
ChEMBL_463171 (CHEMBL946187)
IC50
4800000±n/a nM
Citation
 Taha, MO; Atallah, N; Al-Bakri, AG; Paradis-Bleau, C; Zalloum, H; Younis, KS; Levesque, RC Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening. Bioorg Med Chem 16:1218-35 (2008) [PubMed]  Article 
Target
Name:
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase
Synonyms:
n/a
Type:
PROTEIN
Mol. Mass.:
47381.53
Organism:
Pseudomonas aeruginosa
Description:
ChEMBL_463171
Residue:
458
Sequence:
MLEPLRLSQLTVALDARLIGEDAVFSAVSTDSRAIGPGQLFIALSGPRFDGHDYLAEVAAKGAVAALVEREVADAPLPQLLVRDTRAALGRLGALNRRKFTGPLAAMTGSSGKTAVKEMLASILRTQAGDAESVLATRGNLNNDLGVPLTLLQLAPQHRSAVIELGASRIGEIAYTVELTRPHVAIITNAGTAHVGEFGGPEKIVEAKGEILEGLAADGTAVLNLDDKAFDTWKARASGRPLLTFSLDRPQADFRAADLQRDARGCMGFRLQGVAGEAQVQLNLLGRHNVANALAAAAAAHALGVPLDGIVAGLQALQPVKGRAVAQLTASGLRVIDDSYNANPASMLAAIDILSGFSGRTVLVLGDMGELGSWAEQAHREVGAYAAGKVSALYAVGPLMAHAVQAFGATGRHFADQASLIGALATEQPTTTILIKGSRSAAMDKVVAALCGSSEESH
  
Inhibitor
Name:
BDBM50371273
Synonyms:
CHEMBL429595 | NSC-110393
Type:
Small organic molecule
Emp. Form.:
C27H34N4O4S
Mol. Mass.:
510.648
SMILES:
CSc1ncnc2n(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]34C)cnc12 |t:19|
Structure:
Search PDB for entries with ligand similarity: