Ligand |
||
 | ||
| Ligand Name: N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | ||
| Canonical SMILES: COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS | ||
| Standard InChI: InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21) | ||
| HET Code: F1I | PubChem: 25134250 | |
| DrugBank: DB07735 | ChEMBL: CHEMBL1232611 | |
| Molecular Formula: C18H28N2O3S | Mol. Weight: 352.18207 | logP: 2.4944 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 50.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 329 | A | 50.61 | 99.99 | Thiol |  |
Binding Affinity |
||
- |