Ligand |
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| Ligand Name: 8-nitro-2-(piperidin-1-yl)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one | ||
| Canonical SMILES: [O-][N+](=O)c1cc(C(F)(F)F)cc(c12)c(=O)nc(s2)N3CCCCC3 | ||
| Standard InChI: InChI=1S/C14H12F3N3O3S/c15-14(16,17)8-6-9-11(10(7-8)20(22)23)24-13(18-12(9)21)19-4-2-1-3-5-19/h6-7H,1-5H2 | ||
| HET Code: G1T | PubChem: 67149102 | |
| DrugBank: - | ChEMBL: CHEMBL2419032 | |
| Molecular Formula: C14H12F3N3O3S | Mol. Weight: 359.05515 | logP: 3.5738 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 76.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | B | 27.75 | 10.04 | Nitroarene |  |
Binding Affinity |
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