Ligand |
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| Ligand Name: PCM-0102275 | ||
| Canonical SMILES: ClCC(=O)N[C@@H](C)c1cccc(c12)cccc2 | ||
| Standard InChI: InChI=1S/C14H14ClNO/c1-10(16-14(17)9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,9H2,1H3,(H,16,17)/t10-/m0/s1 | ||
| HET Code: T4M | PubChem: 9167283 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H14ClNO | Mol. Weight: 247.07639 | logP: 3.2558 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 26.0 | 13.51 | Halomethyl Carbonyl |  |
Binding Affinity |
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