Ligand |
||
 | ||
| Ligand Name: PCM-0102998 | ||
| Canonical SMILES: ClCC(=O)NNC(=O)C[C@@H](CS1(=O)=O)CC1 | ||
| Standard InChI: InChI=1S/C8H13ClN2O4S/c9-4-8(13)11-10-7(12)3-6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,12)(H,11,13)/t6-/m0/s1 | ||
| HET Code: J5P | PubChem: 40479775 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H13ClN2O4S | Mol. Weight: 268.02844 | logP: -0.8026 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 92.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 5.98 | 12.46 | Halomethyl Carbonyl |  |
Binding Affinity |
||
- |