Ligand |
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| Ligand Name: Methyl-3,4-dephostatin | ||
| Canonical SMILES: O=NN(C)c1ccc(O)c(c1)O | ||
| Standard InChI: InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3 | ||
| HET Code: PQR | PubChem: 1607 | |
| DrugBank: - | ChEMBL: CHEMBL1256623 | |
| Molecular Formula: C7H8N2O3 | Mol. Weight: 168.0535 | logP: 1.2154 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 73.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 319 | A | 59.41 | 9.38 | Catechol |  |
Binding Affinity |
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