Ligand
Ligand Name:   S03043
Ligand Type:   non-polymer
Ligand ID:   COVPDB456 PubChem:   71550248
Synonym(s):  
  •   chembl3586556
  • boronic acid transition state inhibitor s03043
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3586556
Canonical SMILES:   OB(O)[C@H](Cn1cc(nn1)-c1cccc(c1)C(O)=O)NC(=O)Cc1cccs1
Standard InChI:   InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
Molecular Formula:   C17H17BN4O5S Mol. Weight:   400.10126 logP:   0.4443
HBD:   4 HBA:   8
#Rotatable Bonds:   8 TPSA:   137.57

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase Q6DRA1 (Q6DRA1_ACIBA) Acinetobacter baumannii 5W14 9TJ Ki : 46 nM PDBBind SHOW