Ligand |
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| Ligand Name: 7-AMINO-3-(2-BROMOETHOXY)-4-CHLOROISOCOURMARIN | ||
| Canonical SMILES: c1cc(N)cc(c12)c(=O)oc(c2Cl)OCCBr | ||
| Standard InChI: InChI=1S/C11H9BrClNO3/c12-3-4-16-11-9(13)7-2-1-6(14)5-8(7)10(15)17-11/h1-2,5H,3-4,14H2 | ||
| HET Code: IBR | PubChem: 196795 | |
| DrugBank: - | ChEMBL: CHEMBL153705 | |
| Molecular Formula: C11H9BrClNO3 | Mol. Weight: 316.94543 | logP: 2.8023 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 65.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | HIS 57 | A | None | 6.2 | 4-Halo-Alpha-Pyrone |  |
| Lactone Addition | SER 195 | A | None | - | 4-Halo-Alpha-Pyrone | |
Binding Affinity |
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