Ligand |
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| Ligand Name: S17083 | ||
| Canonical SMILES: NC(=O)c1cccc(c1)-c1cn(CB(O)OP(O)(O)=O)nn1 | ||
| Standard InChI: InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20) | ||
| HET Code: PKY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H12BN4O6P | Mol. Weight: 326.05875 | logP: -0.827 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 160.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.08 | - | Boronic Acid |  |
Binding Affinity |
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