Ligand |
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| Ligand Name: S02030 | ||
| Canonical SMILES: O=C([O-])c1nnn(c1)C[C@@H](B(O)O)NC(=O)Cc2cccs2 | ||
| Standard InChI: InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/p-1/t9-/m0/s1 | ||
| HET Code: ZXM | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H12BN4O5S- | Mol. Weight: 323.06268 | logP: -2.5574 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 140.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | B | 15.76 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 590 nM |
| BindingDB | ΔH : 39 kJ/mol , Ki : 44.5 nM , -TΔS : 0.83 kJ/mol , ΔG : 35.6 kJ/mol , Kd : 590 nM |