Ligand |
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| Ligand Name: PROPYL ACETATE | ||
| Canonical SMILES: CCCOC(=O)C | ||
| Standard InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 | ||
| HET Code: 4PA | PubChem: 7997 | |
| DrugBank: DB01670 | ChEMBL: CHEMBL44857 | |
| Molecular Formula: C5H10O2 | Mol. Weight: 102.06808 | logP: 0.9595 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | SER 94 | A | 17.32 | - | Ester |  |
Binding Affinity |
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