Ligand |
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| Ligand Name: monobromobimane | ||
| Canonical SMILES: Cc1c(C)c(=O)n(n12)c(=O)c(C)c2CBr | ||
| Standard InChI: InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 | ||
| HET Code: 9UM | PubChem: 114810 | |
| DrugBank: - | ChEMBL: CHEMBL1649730 | |
| Molecular Formula: C10H11BrN2O2 | Mol. Weight: 270.0004 | logP: 1.01716 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 42.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 182 | A | 87.0 | 10.46 | Alkyl Halide |  |
Binding Affinity |
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