Reaction Details Report a problem with these data
Target
Peptidase
Ligand
BDBM50569542
Substrate
n/a
Meas. Tech.
ChEMBL_2109571 (CHEMBL4818246)
KOFF
0.0253 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:
BDBM50569542
Synonyms:
CHEMBL4847813
Type:
Small organic molecule
Emp. Form.:
C31H39N5O5
Mol. Mass.:
561.6719
SMILES:
Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(CC2)C(=O)CNC(=O)OC(C)(C)C)cc1 |r|
Structure:
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