Ligand |
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| Ligand Name: AC-(D)PHE-PRO-BOROARG-OH | ||
| Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O | ||
| Standard InChI: InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1 | ||
| HET Code: DP7 | PubChem: 122296 | |
| DrugBank: - | ChEMBL: CHEMBL290376 | |
| Molecular Formula: C21H33BN6O5 | Mol. Weight: 460.26056 | logP: -1.51513 |
| HBD: 7 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 180.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 17.1 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.04 nM |
| BindingDB | Ki : 41 nM , Ki : 0.04 nM , Ki : 55 nM |