Ligand |
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| Ligand Name: 4-(diethylamino)benzaldehyde | ||
| Canonical SMILES: CCN(CC)c1ccc(C=O)cc1 | ||
| Standard InChI: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | ||
| HET Code: 3W9 | PubChem: 67114 | |
| DrugBank: - | ChEMBL: CHEMBL3416563 | |
| Molecular Formula: C11H15NO | Mol. Weight: 177.11537 | logP: 2.3453 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 20.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 302 | A | 39.14 | 15.41 | Aldehyde |  |
Binding Affinity |
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