Ligand |
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| Ligand Name: (2Z)-2-({2-[(2-hydroxyethyl)disulfanyl]ethoxy}imino)-2-(1H-indol-3-yl)acetic acid | ||
| Canonical SMILES: OCCSSCCO/N=C(\C([O-])=O)c1c[nH]c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C14H16N2O4S2/c17-5-7-21-22-8-6-20-16-13(14(18)19)11-9-15-12-4-2-1-3-10(11)12/h1-4,9,15,17H,5-8H2,(H,18,19)/p-1/b16-13- | ||
| HET Code: MPE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15N2O4S2- | Mol. Weight: 339.04788 | logP: 1.0122 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 97.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 31 | A | 49.57 | 99.99 | Disulfide |  |
Binding Affinity |
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