Ligand |
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| Ligand Name: N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINAMIDE | ||
| Canonical SMILES: C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O | ||
| Standard InChI: InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1 | ||
| HET Code: BO9 | PubChem: 5287824 | |
| DrugBank: DB04647 | ChEMBL: CHEMBL1231421 | |
| Molecular Formula: C26H41BN4O10 | Mol. Weight: 580.29156 | logP: 0.8427 |
| HBD: 7 | HBA: 9 | |
| #Rotatable Bonds: 16 | TPSA: 212.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 44 | A | 13.13 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13000 nM |