Ligand |
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| Ligand Name: IC-4 | ||
| Canonical SMILES: OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3 | ||
| Standard InChI: InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)/t15-,16-/m0/s1 | ||
| HET Code: 2P8 | PubChem: 178060 | |
| DrugBank: - | ChEMBL: CHEMBL76578 | |
| Molecular Formula: C19H25N3O4 | Mol. Weight: 359.1845 | logP: 0.913 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 89.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 554 | A | 21.77 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.055 nM |