Reaction Details Report a problem with these data
Target
Peptidase
Ligand
BDBM50569545
Substrate
n/a
Meas. Tech.
ChEMBL_2109572 (CHEMBL4818247)
Kd
86600±n/a nM
Citation
 Lv, N; Kong, Q; Zhang, H; Li, J Discovery of novel Staphylococcus aureus penicillin binding protein 2a inhibitors by multistep virtual screening and biological evaluation. Bioorg Med Chem Lett 41:0 (2021) [PubMed]  Article 
Target
Name:
Peptidase
Synonyms:
MecA | Pbp2a | Penicillin binding protein 2 prime | Penicillin binding protein 2' | Penicillin binding protein 2a (PBP2a) | Penicillin-binding protein 2 prime | Penicillin-binding protein 2'
Type:
PROTEIN
Mol. Mass.:
76113.18
Organism:
Staphylococcus aureus
Description:
ChEMBL_677175
Residue:
668
Sequence:
MKKIKIVPLILIVVVVGFGIYFYASKDKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKKFEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILINPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGMQQVVNKTHKEDIYRSYANLIGKSGTAELKMKQGETGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
  
Inhibitor
Name:
BDBM50569545
Synonyms:
CHEMBL4871381
Type:
Small organic molecule
Emp. Form.:
C32H30N2O6
Mol. Mass.:
538.5904
SMILES:
COc1ccc(NC(=O)[C@H]2Oc3c([C@@H]2c2ccc(CCCN4CCCC4=O)cc2)c(=O)oc2ccccc32)cc1 |r|
Structure:
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