Ligand |
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| Ligand Name: CPD | ||
| Canonical SMILES: c1ccccc1N[C@H]([C@]23C(C(=O)OC)=C(C(=O)OC)[C@H](O2)C=C3)Cc4ccc(C)cc4 | ||
| Standard InChI: InChI=1S/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3/t19-,20+,25-/m1/s1 | ||
| HET Code: FHJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H25NO5 | Mol. Weight: 419.17328 | logP: 3.36822 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 73.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 30 | D | 94.28 | 11.19 | Vinyl Carbonyl |  |
Binding Affinity |
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