Ligand |
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| Ligand Name: dansyl-PEG2-HTL | ||
| Canonical SMILES: CN(C)c1cccc(c12)c(ccc2)S(=O)(=O)NCCOCCOCCCCCCCl | ||
| Standard InChI: InChI=1S/C22H33ClN2O4S/c1-25(2)21-11-7-10-20-19(21)9-8-12-22(20)30(26,27)24-14-16-29-18-17-28-15-6-4-3-5-13-23/h7-12,24H,3-6,13-18H2,1-2H3 | ||
| HET Code: 8LL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H33ClN2O4S | Mol. Weight: 456.18497 | logP: 4.0165 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 15 | TPSA: 67.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 106 | A | 12.57 | 8.71 | Alkyl Halide |  |
Binding Affinity |
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