Ligand |
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| Ligand Name: K11002 | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4 | ||
| Standard InChI: InChI=1S/C31H35N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,18,23,27,29H,16-17,19-22,24H2,(H,32,35)(H,33,36)/b23-18+/t27-,29-/m0/s1 | ||
| HET Code: VS1 | PubChem: 9829299 | |
| DrugBank: - | ChEMBL: CHEMBL327624 | |
| Molecular Formula: C31H35N3O5S | Mol. Weight: 561.22974 | logP: 3.7447 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 104.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 17.41 | 13.42 | Vinyl Sulfonyl |  |
Binding Affinity |
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