Ligand |
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| Ligand Name: PCM-0103011 | ||
| Canonical SMILES: FC(F)(F)c1cccc(c1)C#CCNC(=O)CCl | ||
| Standard InChI: InChI=1S/C12H9ClF3NO/c13-8-11(18)17-6-2-4-9-3-1-5-10(7-9)12(14,15)16/h1,3,5,7H,6,8H2,(H,17,18) | ||
| HET Code: J5M | PubChem: 54592437 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H9ClF3NO | Mol. Weight: 275.03247 | logP: 2.4119 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.39 | 12.23 | Halomethyl Carbonyl |  |
Binding Affinity |
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