Ligand |
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| Ligand Name: SC1475 | ||
| Canonical SMILES: COC1=C(OC)C(=O)C(=CC1=O)[C@@H](C=C)c2ccccc2 | ||
| Standard InChI: InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m0/s1 | ||
| HET Code: REV | PubChem: 90472369 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H16O4 | Mol. Weight: 284.10486 | logP: 2.5388 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 52.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 84 | X | 27.89 | 12.05 | Vinyl Carbonyl |  |
Binding Affinity |
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