Ligand |
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| Ligand Name: CR161 | ||
| Canonical SMILES: OB(CNS(=O)(=O)c1ccc(nc1)-c1nnn[nH]1)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14) | ||
| HET Code: QQZ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H10BN6O7PS | Mol. Weight: 364.01624 | logP: -2.331 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 200.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.58 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 7.8 nM |