Ligand |
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| Ligand Name: PCM-0102389 | ||
| Canonical SMILES: Oc1ccccc1NC(=O)C2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H17ClN2O3/c15-9-13(19)17-7-5-10(6-8-17)14(20)16-11-3-1-2-4-12(11)18/h1-4,10,18H,5-9H2,(H,16,20) | ||
| HET Code: T7G | PubChem: 39869608 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17ClN2O3 | Mol. Weight: 296.09277 | logP: 1.8081 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 69.64 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.75 | 14.01 | Halomethyl Carbonyl |  |
Binding Affinity |
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