Ligand |
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| Ligand Name: 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN | ||
| Canonical SMILES: CCOc1oc(=O)c2cc(NC(N)=N)ccc2c1Cl | ||
| Standard InChI: InChI=1S/C12H12ClN3O3/c1-2-18-11-9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)19-11/h3-5H,2H2,1H3,(H4,14,15,16) | ||
| HET Code: GIS | PubChem: 196678 | |
| DrugBank: - | ChEMBL: CHEMBL1159876 | |
| Molecular Formula: C12H12ClN3O3 | Mol. Weight: 281.05673 | logP: 2.15047 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 101.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | E | 26.23 | - | 4-Halo-Alpha-Pyrone |  |
Binding Affinity |
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