Ligand |
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| Ligand Name: (3S)-3-[(5-bromopyridin-3-yl)carbonylamino]-4-oxo-butanoic acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O | ||
| Standard InChI: InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1 | ||
| HET Code: NA3 | PubChem: 5288877 | |
| DrugBank: - | ChEMBL: CHEMBL67955 | |
| Molecular Formula: C10H9BrN2O4 | Mol. Weight: 299.97458 | logP: 0.6161 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 96.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 285 | A | 25.12 | 13.67 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6117 nM |
| BindingDB | IC50 : 6000-6117 nM , IC50 : 6000 nM , IC50 : 6117 nM |