Ligand |
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| Ligand Name: (R)‐1,2‐dibutyl‐carbamoylglycero‐3‐O‐p‐nitrophenylbutyl‐phosphonate | ||
| Canonical SMILES: CCCCNC(=O)OC[C@@H](OC(=O)NCCCC)CO[P@@](=O)(CCCC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C23H38N3O9P/c1-4-7-14-24-22(27)32-17-21(34-23(28)25-15-8-5-2)18-33-36(31,16-9-6-3)35-20-12-10-19(11-13-20)26(29)30/h10-13,21H,4-9,14-18H2,1-3H3,(H,24,27)(H,25,28)/t21-,36+/m1/s1 | ||
| HET Code: TC4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H38N3O9P | Mol. Weight: 531.23456 | logP: 5.4046 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 18 | TPSA: 155.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 120 | A | 12.89 | - | Phosphonate |  |
Binding Affinity |
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