Ligand |
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| Ligand Name: Nalpha-(N,N-dimethylcarbamoyl)-alpha-azalysinep-nitrophenyl ester | ||
| Canonical SMILES: CN(C)C(=O)NN(CCCCN)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C14H21N5O5/c1-17(2)13(20)16-18(10-4-3-9-15)14(21)24-12-7-5-11(6-8-12)19(22)23/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,20) | ||
| HET Code: IN2 | PubChem: 126633 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H21N5O5 | Mol. Weight: 339.15427 | logP: 1.3207 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 131.04 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | H | 23.85 | - | Carbamate |  |
Binding Affinity |
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- |