Ligand |
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| Ligand Name: JS30 | ||
| Canonical SMILES: CN(C)CCSSCCCC(=O)N1CCN(Cc2cccc3ccccc23)CC1 | ||
| Standard InChI: InChI=1S/C23H33N3OS2/c1-24(2)16-18-29-28-17-6-11-23(27)26-14-12-25(13-15-26)19-21-9-5-8-20-7-3-4-10-22(20)21/h3-5,7-10H,6,11-19H2,1-2H3 | ||
| HET Code: J30 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H33N3OS2 | Mol. Weight: 431.2065 | logP: 4.2072 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 26.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 148 | A | 45.01 | 99.99 | Disulfide |  |
Binding Affinity |
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