Ligand |
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| Ligand Name: Psoromic acid | ||
| Canonical SMILES: COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C | ||
| Standard InChI: InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22) | ||
| HET Code: PJA | PubChem: 23725 | |
| DrugBank: - | ChEMBL: CHEMBL176570 | |
| Molecular Formula: C18H14O8 | Mol. Weight: 358.06888 | logP: 2.85324 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 3 | TPSA: 119.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | MET 1 | A | 155.65 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1400 nM |