Ligand |
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| Ligand Name: (2S)-2-amino-N-(5-bromopentyl)propanamide | ||
| Canonical SMILES: C[C@H](N)C(=O)NCCCCCBr | ||
| Standard InChI: InChI=1S/C8H17BrN2O/c1-7(10)8(12)11-6-4-2-3-5-9/h7H,2-6,10H2,1H3,(H,11,12)/t7-/m0/s1 | ||
| HET Code: 5FQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H17BrN2O | Mol. Weight: 236.05243 | logP: 1.015 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 6 | TPSA: 55.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 17 | A | 43.72 | 12.97 | Alkyl Halide |  |
Binding Affinity |
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