Ligand |
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| Ligand Name: HOIPIN1 | ||
| Canonical SMILES: COc1ccccc1C(=O)\C=C\c1ccccc1C(O)=O | ||
| Standard InChI: InChI=1S/C17H14O4/c1-21-16-9-5-4-8-14(16)15(18)11-10-12-6-2-3-7-13(12)17(19)20/h2-11H,1H3,(H,19,20)/b11-10+ | ||
| HET Code: D5U | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H14O4 | Mol. Weight: 282.0892 | logP: 3.2895 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 63.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 885 | B | 103.26 | 10.2 | Vinyl Carbonyl |  |
Binding Affinity |
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