Ligand |
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| Ligand Name: TRI166 | ||
| Canonical SMILES: CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCSC(N)=N)B(O)O | ||
| Standard InChI: InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1 | ||
| HET Code: T29 | PubChem: 49867709 | |
| DrugBank: - | ChEMBL: CHEMBL1236135 | |
| Molecular Formula: C22H34BN5O5S | Mol. Weight: 491.23737 | logP: 0.01857 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 168.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 18.08 | - | Boronic Acid |  |
Binding Affinity |
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