Ligand |
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| Ligand Name: GBT440 | ||
| Canonical SMILES: CC(C)n1nccc1-c2ncccc2COc3cccc(O)c3C=O | ||
| Standard InChI: InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 | ||
| HET Code: 5L7 | PubChem: 71602803 | |
| DrugBank: DB14975 | ChEMBL: CHEMBL4101807 | |
| Molecular Formula: C19H19N3O3 | Mol. Weight: 337.14264 | logP: 3.6231 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 77.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | VAL 1 | A | 49.41 | - | Aldehyde |  |
Binding Affinity |
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