Ligand |
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| Ligand Name: 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID | ||
| Canonical SMILES: CCN(CC)c1ccc(\C=C(/C)C(O)=O)c(O)c1 | ||
| Standard InChI: InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+ | ||
| HET Code: DMC | PubChem: 5288082 | |
| DrugBank: DB07668 | ChEMBL: CHEMBL1232273 | |
| Molecular Formula: C14H19NO3 | Mol. Weight: 249.13649 | logP: 2.7263 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 60.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | G | 13.96 | - | Carboxylic Acid |  |
Binding Affinity |
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