Ligand |
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| Ligand Name: uPA-I2 | ||
| Canonical SMILES: CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O | ||
| Standard InChI: InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1 | ||
| HET Code: SJ1 | PubChem: 9931721 | |
| DrugBank: - | ChEMBL: CHEMBL1235950 | |
| Molecular Formula: C17H32N6O6 | Mol. Weight: 416.23834 | logP: -1.81883 |
| HBD: 7 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 195.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | U | 16.21 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 28 nM |