Ligand |
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Ligand Name: N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB657 | PubChem: 2671 | |
Synonym(s):
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DrugBank: DB02094 | ChEMBL: CHEMBL320049 | |
Canonical SMILES: OB(O)CNC(=O)Cc1cccs1 | ||
Standard InChI: InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10) | ||
Molecular Formula: C7H10BNO3S | Mol. Weight: 199.04744 | logP: -0.5812 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 4 | TPSA: 69.56 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Beta-lactamase | P00811 (AMPC_ECOLI) | Escherichia coli (strain K12) | 1FSW | CTB | Ki : 320 nM | PDBBind | SHOW |
Beta-lactamase | P00811 (AMPC_ECOLI) | Escherichia coli (strain K12) | 1FSW | CTB | Ki : 320 nM | BindingDB | SHOW |