Ligand |
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| Ligand Name: SB1453 | ||
| Canonical SMILES: CN1CCN(Cc2ccc(cc2)C(=O)NCc2cccc(COc3ccccc3NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2)CC1 | ||
| Standard InChI: InChI=1S/C34H34ClN5O5/c1-38-15-17-39(18-16-38)22-24-9-11-27(12-10-24)33(41)36-21-25-5-4-6-26(19-25)23-45-32-8-3-2-7-31(32)37-34(42)29-20-28(40(43)44)13-14-30(29)35/h2-14,19-20H,15-18,21-23H2,1H3,(H,36,41)(H,37,42) | ||
| HET Code: T53 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H34ClN5O5 | Mol. Weight: 627.22485 | logP: 5.7569 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 117.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 285 | A | 46.01 | 12.88 | Aryl Halide |  |
Binding Affinity |
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