Ligand |
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| Ligand Name: N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide | ||
| Canonical SMILES: Oc1c(O)cccc1C(=O)NCCN2C(=O)C=CC2=O | ||
| Standard InChI: InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20) | ||
| HET Code: 4LF | PubChem: 122206750 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H12N2O5 | Mol. Weight: 276.07462 | logP: -0.2474 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 106.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 119 | A | 110.47 | 9.3 | Vinyl Carbonyl |  |
Binding Affinity |
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