Reaction Details Report a problem with these data
Target
Toxin ParE
Ligand
BDBM50047335
Substrate
n/a
Meas. Tech.
ChEMBL_1454591 (CHEMBL3366703)
IC50
250±n/a nM
Citation
 Basarab, GS; Hill, PJ; Garner, CE; Hull, K; Green, O; Sherer, BA; Dangel, PB; Manchester, JI; Bist, S; Hauck, S; Zhou, F; Uria-Nickelsen, M; Illingworth, R; Alm, R; Rooney, M; Eakin, AE Optimization of pyrrolamide topoisomerase II inhibitors toward identification of an antibacterial clinical candidate (AZD5099). J Med Chem 57:6060-82 (2014) [PubMed]  Article 
Target
Name:
Toxin ParE
Synonyms:
Gyrase inhibitor ParE | PARE_ECOLX | Toxin ParE | parE
Type:
PROTEIN
Mol. Mass.:
11720.14
Organism:
Escherichia coli
Description:
ChEMBL_109450
Residue:
103
Sequence:
MTAYILTAEAEADLRGIIRYTRREWGAAQVRRYIAKLEQGIARLAAGEGPFKDMSELFPALRMARCEHHYVFCLPRAGEPALVVAILHERMDLMTRLADRLKG
  
Inhibitor
Name:
BDBM50047335
Synonyms:
CHEMBL3353959
Type:
Small organic molecule
Emp. Form.:
C19H22Cl2N4O6S
Mol. Mass.:
505.372
SMILES:
COC1COC2(CN(CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)c2ncc(s2)C(O)=O)OC1 |r,wD:10.11,(17.01,-23.51,;18.55,-23.45,;19.26,-22.09,;18.44,-20.78,;19.15,-19.42,;20.69,-19.36,;22.23,-19.29,;22.95,-17.93,;22.11,-16.63,;20.57,-16.7,;19.87,-18.07,;18.33,-18.14,;17.5,-16.84,;18.21,-15.47,;15.97,-16.91,;15.12,-18.19,;13.64,-17.78,;12.44,-18.74,;13.57,-16.24,;12.28,-15.39,;15.01,-15.7,;15.42,-14.22,;24.49,-17.86,;25.44,-19.06,;26.89,-18.51,;26.82,-16.98,;25.33,-16.57,;28.02,-16.01,;29.45,-16.58,;27.79,-14.49,;21.52,-20.65,;20.8,-22.02,)|
Structure:
Search PDB for entries with ligand similarity: