Ligand |
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| Ligand Name: GR24 | ||
| Canonical SMILES: CC1=C[C@H](OC1=O)O/C=C(/C(=O)O2)[C@H]([C@H]23)Cc4c3cccc4 | ||
| Standard InChI: InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14+,15-/m1/s1 | ||
| HET Code: OPL | PubChem: 3036799 | |
| DrugBank: - | ChEMBL: CHEMBL4286026 | |
| Molecular Formula: C17H14O5 | Mol. Weight: 298.08414 | logP: 2.1865 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 61.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 97 | A | 12.17 | - | Gamma-Lactone |  |
Binding Affinity |
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