Ligand |
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| Ligand Name: RDR03785 | ||
| Canonical SMILES: O1COc(c12)cc(O)c(c2)[C@H](N3CCOCC3)c4ccc(C(F)(F)F)cc4 | ||
| Standard InChI: InChI=1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2/t18-/m1/s1 | ||
| HET Code: 6H1 | PubChem: 7219354 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H18F3NO4 | Mol. Weight: 381.1188 | logP: 3.5613 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 51.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | PRO 1 | A | 20.77 | - | Mannich Base |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 52 nM |