Ligand |
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| Ligand Name: 4-(DIMETHYLAMINO)BENZOIC ACID | ||
| Canonical SMILES: CN(C)c1ccc(cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12) | ||
| HET Code: XP1 | PubChem: 12092 | |
| DrugBank: DB08748 | ChEMBL: CHEMBL112322 | |
| Molecular Formula: C9H11NO2 | Mol. Weight: 165.07898 | logP: 1.4508 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 40.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 145 | A | 26.03 | 13.34 | Carboxylic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1380 nM |