Ligand |
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| Ligand Name: benzyl N-[(1S)-1-[bis(4-methanesulfonylphenoxy)phosphoryl]-2-phenylethyl]carbamate | ||
| Canonical SMILES: CS(=O)(=O)c1ccc(cc1)OP(=O)(Oc2ccc(cc2)S(=O)(=O)C)[C@@H](Cc3ccccc3)NC(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C30H30NO9PS2/c1-42(34,35)27-17-13-25(14-18-27)39-41(33,40-26-15-19-28(20-16-26)43(2,36)37)29(21-23-9-5-3-6-10-23)31-30(32)38-22-24-11-7-4-8-12-24/h3-20,29H,21-22H2,1-2H3,(H,31,32)/t29-/m0/s1 | ||
| HET Code: I1S | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H30NO9PS2 | Mol. Weight: 643.11 | logP: 5.6397 |
| HBD: 1 | HBA: 9 | |
| #Rotatable Bonds: 12 | TPSA: 142.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 154 | A | 21.59 | - | Phosphonate |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 3500 nM |