Ligand |
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| Ligand Name: CB2 | ||
| Canonical SMILES: NCc1ccc(cc1)C(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O | ||
| Standard InChI: InChI=1S/C17H17BN2O5/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)25-18(14)24/h1-7,14,24H,8-9,19H2,(H,20,21)(H,22,23)/t14-/m0/s1 | ||
| HET Code: OK3 | PubChem: 142473761 | |
| DrugBank: - | ChEMBL: CHEMBL4533632 | |
| Molecular Formula: C17H17BN2O5 | Mol. Weight: 340.12305 | logP: 0.5967 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 121.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.85 | - | Boronic Acid |  |
Binding Affinity |
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