Ligand |
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| Ligand Name: N-ACETYL-L-CYSTEINE | ||
| Canonical SMILES: CC(=O)N[C@@H](CS)C(O)=O | ||
| Standard InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 | ||
| HET Code: SC2 | PubChem: 12035 | |
| DrugBank: DB06151 | ChEMBL: CHEMBL600 | |
| Molecular Formula: C5H9NO3S | Mol. Weight: 163.03032 | logP: -0.4945 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 66.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 95 | A | 14.41 | 99.99 | Thiol |  |
Binding Affinity |
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