Ligand |
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| Ligand Name: AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH | ||
| Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O | ||
| Standard InChI: InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1 | ||
| HET Code: DI5 | PubChem: 5288067 | |
| DrugBank: DB07660 | ChEMBL: CHEMBL1232231 | |
| Molecular Formula: C20H31BN4O5 | Mol. Weight: 418.23874 | logP: -1.0395 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 144.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 18.07 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 79 nM |