Ligand |
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| Ligand Name: N,N′-dimethyl-N-(iodoacetyl)-N′-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)ethylenediamine | ||
| Canonical SMILES: ICC(=O)N(C)CCN(C)c1ccc([N+]([O-])=O)c(c12)non2 | ||
| Standard InChI: InChI=1S/C12H14IN5O4/c1-16(5-6-17(2)10(19)7-13)8-3-4-9(18(20)21)12-11(8)14-22-15-12/h3-4H,5-7H2,1-2H3 | ||
| HET Code: XY2 | PubChem: 2762639 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H14IN5O4 | Mol. Weight: 419.00906 | logP: 1.4606 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 105.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | X | 118.59 | 9.24 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |