Ligand |
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| Ligand Name: Cm-FF-H | ||
| Canonical SMILES: c1ccccc1C[C@@H](C=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3 | ||
| Standard InChI: InChI=1S/C27H26N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,20,24-25H,18-19H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1 | ||
| HET Code: S89 | PubChem: 154732700 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H26N2O3 | Mol. Weight: 426.19434 | logP: 3.3537 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 10 | TPSA: 75.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 22.54 | 13.5 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2240 nM |