Ligand |
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| Ligand Name: JBI739 | ||
| Canonical SMILES: FC(F)(F)c1ccccc1-c(c2F)c(Cl)cc(c23)c(ncn3)N4CCN(CC4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C22H17ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h2-6,11-12H,1,7-10H2 | ||
| HET Code: 94F | PubChem: 118019160 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H17ClF4N4O | Mol. Weight: 464.1027 | logP: 4.9427 |
| 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 | 109.0 | 10.17 | Vinyl Carbonyl |  |
Binding Affinity |
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