Ligand |
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| Ligand Name: uPA-I6 | ||
| Canonical SMILES: C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C=O | ||
| Standard InChI: InChI=1S/C20H32N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,12,14,16-17,26,28H,5,8-11,13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1 | ||
| HET Code: SH1 | PubChem: 9891496 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H32N6O6S | Mol. Weight: 484.21042 | logP: -2.03893 |
| HBD: 7 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 203.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | U | 15.81 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 3 nM |