Ligand |
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| Ligand Name: (2S)-2-amino-N-(4-bromobutyl)propanamide | ||
| Canonical SMILES: C[C@H](N)C(=O)NCCCCBr | ||
| Standard InChI: InChI=1S/C7H15BrN2O/c1-6(9)7(11)10-5-3-2-4-8/h6H,2-5,9H2,1H3,(H,10,11)/t6-/m0/s1 | ||
| HET Code: UM2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H15BrN2O | Mol. Weight: 222.03677 | logP: 0.6249 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 5 | TPSA: 55.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 17 | B | 45.81 | 12.74 | Alkyl Halide |  |
Binding Affinity |
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