Ligand |
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| Ligand Name: N-carbobenzoxy-L-alanine p-nitrophenyl ester | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OC(=O)[C@H](C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C17H16N2O6/c1-12(18-17(21)24-11-13-5-3-2-4-6-13)16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1 | ||
| HET Code: BBL | PubChem: 7021878 | |
| DrugBank: - | ChEMBL: CHEMBL3278833 | |
| Molecular Formula: C17H16N2O6 | Mol. Weight: 344.10083 | logP: 2.8151 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 107.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 203 | A | 16.17 | - | Ester |  |
Binding Affinity |
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