Ligand |
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| Ligand Name: Z-ALA PROLINAL | ||
| Canonical SMILES: c1ccccc1COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O | ||
| Standard InChI: InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 | ||
| HET Code: ZPR | PubChem: 122623 | |
| DrugBank: DB03535 | ChEMBL: CHEMBL79993 | |
| Molecular Formula: C18H22N2O4 | Mol. Weight: 330.15796 | logP: 1.9775 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 66.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 554 | A | 21.0 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 0.33-54 nM , Ki : 0.21-4.3 nM , Ki : 0.35 nM , Ki : 4.3 nM , IC50 : 0.33 nM , IC50 : 1.1 nM , Ki : 0.21 nM , IC50 : 54 nM |