Ligand |
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| Ligand Name: CAFFEIC ACID | ||
| Canonical SMILES: OC(=O)\C=C\c1ccc(O)c(O)c1 | ||
| Standard InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ | ||
| HET Code: DHC | PubChem: 689043 | |
| DrugBank: DB01880 | ChEMBL: CHEMBL145 | |
| Molecular Formula: C9H8O4 | Mol. Weight: 180.04225 | logP: 1.1956 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 77.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 69 | A | 37.46 | 11.43 | Carboxylic Acid |  |
Binding Affinity |
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