Ligand |
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| Ligand Name: BOROLOG2 | ||
| Canonical SMILES: BrC(Br)CC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCC=O)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1 | ||
| HET Code: T16 | PubChem: 49867708 | |
| DrugBank: - | ChEMBL: CHEMBL1236128 | |
| Molecular Formula: C23H32BBr2N3O6 | Mol. Weight: 615.0751 | logP: 1.467 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 136.04 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 19.59 | - | Boronic Acid |  |
Binding Affinity |
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