Ligand |
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| Ligand Name: PCM-0102425 | ||
| Canonical SMILES: ClCC(=O)N1CCC[C@H](C1)c(s2)nc(c23)cccc3 | ||
| Standard InChI: InChI=1S/C14H15ClN2OS/c15-8-13(18)17-7-3-4-10(9-17)14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2/t10-/m1/s1 | ||
| HET Code: T2V | PubChem: 9115242 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15ClN2OS | Mol. Weight: 294.05936 | logP: 3.2411 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 33.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.04 | 13.77 | Halomethyl Carbonyl |  |
Binding Affinity |
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