Ligand |
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| Ligand Name: 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-{[2-(dimethylamino)ethyl]disulfanyl}propan-1-one | ||
| Canonical SMILES: CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c1ccc(Cl)c(c1)C(F)(F)F | ||
| Standard InChI: InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3 | ||
| HET Code: KI1 | PubChem: 90667461 | |
| DrugBank: - | ChEMBL: CHEMBL3220933 | |
| Molecular Formula: C19H26ClF3N2O2S2 | Mol. Weight: 470.10764 | logP: 4.5019 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 43.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 664 | A | 65.9 | 99.99 | Disulfide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 1900 nM |