Ligand |
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| Ligand Name: (1R,2S,5R)‐2‐isopropyl‐5‐methylcyclohexylhexylphosphonochloridate | ||
| Canonical SMILES: CCCCCC[P@@](Cl)(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C | ||
| Standard InChI: InChI=1S/C16H32ClO2P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3/t14-,15+,16-,20-/m1/s1 | ||
| HET Code: MPC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H32ClO2P | Mol. Weight: 322.18283 | logP: 6.476 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 8 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 209 | A | 18.15 | - | Phosphonohalogenate |  |
Binding Affinity |
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