Ligand |
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| Ligand Name: AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH | ||
| Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCC(N)=N)B(O)O | ||
| Standard InChI: InChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1 | ||
| HET Code: DI3 | PubChem: 5288065 | |
| DrugBank: - | ChEMBL: CHEMBL1232229 | |
| Molecular Formula: C22H34BN5O5 | Mol. Weight: 459.2653 | logP: -0.28203 |
| HBD: 6 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 168.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 18.02 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.29 nM |