Ligand |
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| Ligand Name: (S)-Phosphostim | ||
| Canonical SMILES: BrC[C@@](C)(O)CCOP(=O)([O-])OP(=O)([O-])[O-] | ||
| Standard InChI: InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/p-3/t5-/m0/s1 | ||
| HET Code: SBH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H10BrO8P2-3 | Mol. Weight: 338.90506 | logP: -1.1473 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 142.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 67 | A | 29.01 | 12.89 | Alkyl Halide |  |
Binding Affinity |
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