Ligand |
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| Ligand Name: F80C | ||
| Canonical SMILES: COC(=O)c(c1)ccc(c12)N(C(=O)C=C)CCN2CC3CC3 | ||
| Standard InChI: InChI=1S/C17H20N2O3/c1-3-16(20)19-9-8-18(11-12-4-5-12)15-10-13(17(21)22-2)6-7-14(15)19/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3 | ||
| HET Code: OWN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H20N2O3 | Mol. Weight: 300.1474 | logP: 2.2222 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 49.85 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 80 | A | 28.43 | 13.55 | Vinyl Carbonyl |  |
Binding Affinity |
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