Ligand |
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| Ligand Name: N-(2-FERROCENYLETHYL)MALEIMIDE | ||
| Canonical SMILES: C1(N(C(=O)C=C1)CCC12[Fe]3456789%10C%11C3=C4C5=C6%11)=O.C7(C8=C19)=C2%10 | ||
| Standard InChI: InChI=1S/C11H6NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-6H,7-8H2;1H; | ||
| HET Code: FEM | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H7FeNO2 | Mol. Weight: 300.9826 | logP: 1.5992 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 37.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 85 | A | 16.16 | 14.76 | Vinyl Carbonyl |  |
Binding Affinity |
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