Ligand |
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| Ligand Name: p-nitrophenyl guanidinobenzoate | ||
| Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) | ||
| HET Code: GBS | PubChem: 30744 | |
| DrugBank: - | ChEMBL: CHEMBL550687 | |
| Molecular Formula: C14H12N4O4 | Mol. Weight: 300.08585 | logP: 2.11937 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 131.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | A | 17.09 | - | Ester |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 10000000 nM |