Ligand |
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| Ligand Name: JBI484 | ||
| Canonical SMILES: Fc1ccccc1-c(c2F)c(Cl)cc(c23)c(ncn3)N4CCN(CC4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C21H17ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h2-6,11-12H,1,7-10H2 | ||
| HET Code: 94C | PubChem: 118018848 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H17ClF2N4O | Mol. Weight: 414.1059 | logP: 4.063 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 49.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 105.98 | 10.25 | Vinyl Carbonyl |  |
Binding Affinity |
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