Ligand |
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| Ligand Name: propyl (3S)-4-[(6R)-6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate | ||
| Canonical SMILES: CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2c(Cl)c3CC[C@@H](CN)Cc3nc2c1 | ||
| Standard InChI: InChI=1S/C24H31ClN4O3/c1-3-10-32-24(31)28-8-9-29(15(2)14-28)23(30)17-5-7-19-21(12-17)27-20-11-16(13-26)4-6-18(20)22(19)25/h5,7,12,15-16H,3-4,6,8-11,13-14,26H2,1-2H3/t15-,16+/m0/s1 | ||
| HET Code: 8W0 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H31ClN4O3 | Mol. Weight: 458.20847 | logP: 3.6447 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 88.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 186 | A | 31.88 | 14.81 | Aryl Halide |  |
Binding Affinity |
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