Ligand |
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| Ligand Name: 7-AMINO-3-(2-PHENYLETHOXY)-4-CHLOROISOCOUMARIN | ||
| Canonical SMILES: c1cc(N)cc(c12)c(=O)oc(c2Cl)OCCc3ccccc3 | ||
| Standard InChI: InChI=1S/C17H14ClNO3/c18-15-13-7-6-12(19)10-14(13)16(20)22-17(15)21-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2 | ||
| HET Code: SV1 | PubChem: 13654068 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H14ClNO3 | Mol. Weight: 315.06622 | logP: 3.6501 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 65.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | HIS 150 | A | 48.72 | 4.84 | 4-Halo-Alpha-Pyrone |  |
| Lactone Addition | SER 201 | A | 14.54 | - | 4-Halo-Alpha-Pyrone | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 740 nM |