Ligand |
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| Ligand Name: UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE | ||
| Canonical SMILES: O=CCCC/C=C(\C=O)CC/C=C(\C=O)CCC=O | ||
| Standard InChI: InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6-,15-8- | ||
| HET Code: 220 | PubChem: 21363450 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H20O4 | Mol. Weight: 264.13617 | logP: 2.3655 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 12 | TPSA: 68.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 13 | A | 91.93 | 10.24 | Aldehyde |  |
Binding Affinity |
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