Ligand |
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| Ligand Name: ergothioneine | ||
| Canonical SMILES: C[N+](C)(C)[C@@H](CC1=CNC(S)=N1)C(O)=O | ||
| Standard InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | ||
| HET Code: DV6 | PubChem: 3037043 | |
| DrugBank: - | ChEMBL: CHEMBL4303270 | |
| Molecular Formula: C9H16N3O2S+ | Mol. Weight: 230.09578 | logP: 0.4003 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 65.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 412 | A | 2.03 | 99.99 | Thiol |  |
Binding Affinity |
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