Ligand |
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| Ligand Name: O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine | ||
| Canonical SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C24H35BN4O8/c1-15(26-20(30)11-12-21(31)37-3)22(32)27-16(2)24(34)29-13-7-10-18(29)23(33)28-19(25(35)36)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19,35-36H,7,10-14H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)/t15-,16-,18-,19-/m0/s1 | ||
| HET Code: B2F | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H35BN4O8 | Mol. Weight: 518.2548 | logP: -1.3205 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 12 | TPSA: 174.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 10.7 | - | Boronic Acid |  |
Binding Affinity |
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