Ligand |
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| Ligand Name: [[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-4-(4-hydroxyphenyl)butanoyl]amino]methylboronic acid | ||
| Canonical SMILES: Oc1ccc(cc1)CC[C@H](C(=O)NCB(O)O)NC(=O)N2CCN(C(=O)C2=O)CC | ||
| Standard InChI: InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1 | ||
| HET Code: CZ8 | PubChem: 49866864 | |
| DrugBank: - | ChEMBL: CHEMBL1232027 | |
| Molecular Formula: C18H25BN4O7 | Mol. Weight: 420.18164 | logP: -1.7781 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 159.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.04 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 11300 nM |