Ligand |
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| Ligand Name: RC-(RP,SP)-1,2-dibutylcarbamoyl-glycero-3-O-p-nitrophenyl butylphosphonate | ||
| Canonical SMILES: CCCCC(=O)OCC(COC(=O)CCCC)O[P@@](=O)(CCCC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C23H36NO9P/c1-4-7-10-22(25)30-17-21(18-31-23(26)11-8-5-2)33-34(29,16-9-6-3)32-20-14-12-19(13-15-20)24(27)28/h12-15,21H,4-11,16-18H2,1-3H3/t34-/m1/s1 | ||
| HET Code: CCP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H36NO9P | Mol. Weight: 501.21277 | logP: 5.8188 |
| HBD: 0 | HBA: 9 | |
| #Rotatable Bonds: 18 | TPSA: 131.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 87 | D | 8.81 | - | Phosphonate |  |
Binding Affinity |
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