Ligand |
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| Ligand Name: Deferoxamine-maleimide | ||
| Canonical SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCN1C(=O)C=CC1=O | ||
| Standard InChI: InChI=1S/C32H53N7O11/c1-25(40)37(48)21-8-2-5-18-33-26(41)11-13-31(46)38(49)22-9-3-6-19-34-27(42)12-14-32(47)39(50)23-10-4-7-20-35-28(43)17-24-36-29(44)15-16-30(36)45/h15-16,48-50H,2-14,17-24H2,1H3,(H,33,41)(H,34,42)(H,35,43) | ||
| HET Code: G7Z | PubChem: 137444673 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H53N7O11 | Mol. Weight: 711.3803 | logP: 0.3947 |
| HBD: 6 | HBA: 11 | |
| #Rotatable Bonds: 27 | TPSA: 246.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 93 | B | 31.66 | 12.8 | Vinyl Carbonyl |  |
Binding Affinity |
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