Ligand |
||
 | ||
| Ligand Name: NG-P27 | ||
| Canonical SMILES: OC(=O)\C=C1\CCCC1=O | ||
| Standard InChI: InChI=1S/C7H8O3/c8-6-3-1-2-5(6)4-7(9)10/h4H,1-3H2,(H,9,10)/b5-4- | ||
| HET Code: 7N0 | PubChem: 55300199 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H8O3 | Mol. Weight: 140.04735 | logP: 0.7504 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 300 | B | 9.94 | 19.38 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |