Ligand |
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| Ligand Name: N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide | ||
| Canonical SMILES: CCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC | ||
| Standard InChI: InChI=1S/C21H37BN4O8/c1-5-6-9-16(22(32)33)25-20(30)15-8-7-12-26(15)21(31)14(3)24-19(29)13(2)23-17(27)10-11-18(28)34-4/h13-16,32-33H,5-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14-,15-,16-/m0/s1 | ||
| HET Code: BNO | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H37BN4O8 | Mol. Weight: 484.27045 | logP: -1.373 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 174.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 9.2 | - | Boronic Acid |  |
Binding Affinity |
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