Ligand |
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| Ligand Name: IC-2 | ||
| Canonical SMILES: OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O)NCc3ccccc3 | ||
| Standard InChI: InChI=1S/C20H24N2O4/c23-13-18(24)17-10-5-11-22(17)20(26)16-9-4-8-15(16)19(25)21-12-14-6-2-1-3-7-14/h1-3,6-8,16-17,23H,4-5,9-13H2,(H,21,25)/t16-,17+/m1/s1 | ||
| HET Code: 2P4 | PubChem: 10066850 | |
| DrugBank: - | ChEMBL: CHEMBL365843 | |
| Molecular Formula: C20H24N2O4 | Mol. Weight: 356.1736 | logP: 1.1916 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 86.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 554 | A | 22.26 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.15 nM |