Ligand |
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| Ligand Name: ALPHA-DIFLUOROMETHYLORNITHINE | ||
| Canonical SMILES: NCCC[C@@](N)(C(F)F)C(O)=O | ||
| Standard InChI: InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 | ||
| HET Code: DMO | PubChem: 6992039 | |
| DrugBank: DB03856 | ChEMBL: CHEMBL222838 | |
| Molecular Formula: C6H12F2N2O2 | Mol. Weight: 182.08669 | logP: -0.2275 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 89.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 360 | A | 63.39 | 14.37 | Alkyl Halide |  |
Binding Affinity |
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