Ligand |
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| Ligand Name: 3-bromophenyl 6-(chloromethyl)-2-oxo-2H-chromene-3-carboxylate | ||
| Canonical SMILES: ClCc(c1)ccc(c12)oc(=O)c(c2)C(=O)Oc3cccc(Br)c3 | ||
| Standard InChI: InChI=1S/C17H10BrClO4/c18-12-2-1-3-13(8-12)22-16(20)14-7-11-6-10(9-19)4-5-15(11)23-17(14)21/h1-8H,9H2 | ||
| HET Code: SH8 | PubChem: 44405796 | |
| DrugBank: - | ChEMBL: CHEMBL443830 | |
| Molecular Formula: C17H10BrClO4 | Mol. Weight: 391.9451 | logP: 4.5135 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 56.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 57 | G | 114.16 | 4.84 | Alkyl Halide |  |
Binding Affinity |
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