Ligand |
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| Ligand Name: L-sulforaphane | ||
| Canonical SMILES: C[S@@](=O)CCCCN=C=S | ||
| Standard InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1 | ||
| HET Code: LE3 | PubChem: 9577379 | |
| DrugBank: DB12422 | ChEMBL: CHEMBL128136 | |
| Molecular Formula: C6H11NOS2 | Mol. Weight: 177.02821 | logP: 1.2479 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 29.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | PRO 1 | A | 14.6 | - | Isothiocyanate |  |
Binding Affinity |
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