Ligand |
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| Ligand Name: S17079 | ||
| Canonical SMILES: OB(Cn1cc(nn1)-c1cccc(c1)C(O)=O)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20) | ||
| HET Code: KAS | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H11BN3O7P | Mol. Weight: 327.04276 | logP: -0.2277 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 155.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.28 | - | Boronic Acid |  |
Binding Affinity |
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