Ligand |
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| Ligand Name: BTZ043 | ||
| Canonical SMILES: O1C[C@H](C)OC12CCN(CC2)c(s3)nc(=O)c(c34)cc(C(F)(F)F)cc4[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 | ||
| HET Code: 0SK | PubChem: 42609849 | |
| DrugBank: - | ChEMBL: CHEMBL1822872 | |
| Molecular Formula: C17H16F3N3O5S | Mol. Weight: 431.07626 | logP: 3.3153 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 2 | TPSA: 94.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | A | 25.53 | 12.31 | Nitroarene |  |
Binding Affinity |
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