Ligand |
||
 | ||
| Ligand Name: 2-MERCAPTO-PROPIONALDEHYDE | ||
| Canonical SMILES: O=CCCS | ||
| Standard InChI: InChI=1S/C3H6OS/c4-2-1-3-5/h2,5H,1,3H2 | ||
| HET Code: MPR | PubChem: 527448 | |
| DrugBank: - | ChEMBL: CHEMBL1234445 | |
| Molecular Formula: C3H6OS | Mol. Weight: 90.01394 | logP: 0.5052 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 179 | A | 22.07 | 99.99 | Thiol |  |
Binding Affinity |
||
- |