Ligand |
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| Ligand Name: 1,2-diheptanoyl-sn-glycero-3-phosphocholine | ||
| Canonical SMILES: CCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC | ||
| Standard InChI: InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1 | ||
| HET Code: SHV | PubChem: 181611 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H45NO8P+ | Mol. Weight: 482.28772 | logP: 4.222 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 20 | TPSA: 108.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 125 | A | 9.77 | 13.67 | Ester |  |
Binding Affinity |
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