Ligand |
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| Ligand Name: O-[(R)-IPG] O-(p-nitrophenyl) hex-6-e | ||
| Canonical SMILES: CC1(C)OC[C@H](O1)CO[P@](=O)(CCCCC=C)Oc2ccc([N+]([O-])=O)cc2 | ||
| Standard InChI: InChI=1S/C18H26NO7P/c1-4-5-6-7-12-27(22,24-14-17-13-23-18(2,3)25-17)26-16-10-8-15(9-11-16)19(20)21/h4,8-11,17H,1,5-7,12-14H2,2-3H3/t17-,27+/m0/s1 | ||
| HET Code: RIL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H26NO7P | Mol. Weight: 399.14468 | logP: 4.6911 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 97.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 77 | A | 15.75 | - | Phosphonate |  |
Binding Affinity |
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