Reaction Details Report a problem with these data
Target
Peptidase
Ligand
BDBM50569544
Substrate
n/a
Meas. Tech.
ChEMBL_2109571 (CHEMBL4818246)
KOFF
0.0207 s-1
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:
BDBM50569544
Synonyms:
CHEMBL4879273
Type:
Small organic molecule
Emp. Form.:
C33H36N4O6
Mol. Mass.:
584.6621
SMILES:
COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(NCC(=O)NCCc4c[nH]c5ccccc45)ccc3-c2c(OC)c1OC |r|
Structure:
Search PDB for entries with ligand similarity: