Ligand |
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| Ligand Name: Ac-Leu-Phe-CF3 | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)C)C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1 | ||
| HET Code: LPF | PubChem: 3082654 | |
| DrugBank: DB08119 | ChEMBL: CHEMBL1234074 | |
| Molecular Formula: C18H23F3N2O3 | Mol. Weight: 372.16608 | logP: 2.3961 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 75.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | G | 19.41 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 2000 nM |