Ligand |
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Ligand Name: N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB669 | PubChem: 49866865 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL1232028 | |
Canonical SMILES: Oc1ccc(cc1)C[C@H](C(=O)NCB(O)O)NC(=O)N2CCN(C(=O)C2=O)CC | ||
Standard InChI: InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1 | ||
Molecular Formula: C17H23BN4O7 | Mol. Weight: 406.166 | logP: -2.1682 |
HBD: 5 | HBA: 7 | |
#Rotatable Bonds: 7 | TPSA: 159.51 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Beta-lactamase SHV-1 | P0AD64 (BLA1_KLEPN) | Klebsiella pneumoniae | 3MXS | CZ9 | Ki : 9800 nM | PDBBind | SHOW |