Ligand |
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| Ligand Name: JYM72 | ||
| Canonical SMILES: CC(=O)/C=C/c1c([nH]c(=O)[nH]c1=O)CC[C@H](O)[C@H](O)[C@H](O)CO | ||
| Standard InChI: InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1 | ||
| HET Code: OYV | PubChem: 118429016 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H20N2O7 | Mol. Weight: 328.12704 | logP: -2.327 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 163.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 19.7 | - | Ketone |  |
Binding Affinity |
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