Ligand |
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| Ligand Name: 2C07 | ||
| Canonical SMILES: COc1ccc(cc1)-n1ncc(C(=O)NCCCSSCCN(C)C)c1C(F)(F)F | ||
| Standard InChI: InChI=1S/C19H25F3N4O2S2/c1-25(2)10-12-30-29-11-4-9-23-18(27)16-13-24-26(17(16)19(20,21)22)14-5-7-15(28-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,23,27) | ||
| HET Code: 92V | PubChem: 135126250 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H25F3N4O2S2 | Mol. Weight: 462.13712 | logP: 3.9626 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 59.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 72 | A | 28.58 | 99.99 | Disulfide |  |
Binding Affinity |
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