Ligand |
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| Ligand Name: PRC1214 | ||
| Canonical SMILES: CCC(CC)n1cc(cn1)C(=O)C(F)F | ||
| Standard InChI: InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3 | ||
| HET Code: BT7 | PubChem: 122192583 | |
| DrugBank: - | ChEMBL: CHEMBL3623558 | |
| Molecular Formula: C10H14F2N2O | Mol. Weight: 216.10742 | logP: 2.692 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 34.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 360 | A | 9.64 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 25.1 nM |