Ligand |
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| Ligand Name: PCM-0102142 | ||
| Canonical SMILES: ClCC(=O)NNC(=O)c(s1)cc(c12)CCCC2 | ||
| Standard InChI: InChI=1S/C11H13ClN2O2S/c12-6-10(15)13-14-11(16)9-5-7-3-1-2-4-8(7)17-9/h5H,1-4,6H2,(H,13,15)(H,14,16) | ||
| HET Code: U1D | PubChem: 4961670 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H13ClN2O2S | Mol. Weight: 272.03864 | logP: 1.6267 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 58.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 21.77 | 13.98 | Halomethyl Carbonyl |  |
Binding Affinity |
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