Ligand |
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| Ligand Name: uPA-I4 | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)CN1c2ccccc2C(=N[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)c1ccccc1)C=O | ||
| Standard InChI: InChI=1S/C30H33N7O5S/c31-30(32)33-17-9-14-23(19-38)34-26(39)18-37-25-16-8-7-15-24(25)27(22-12-5-2-6-13-22)35-28(29(37)40)36-43(41,42)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,19,23,28,36H,9,14,17-18,20H2,(H,34,39)(H4,31,32,33)/t23-,28+/m0/s1 | ||
| HET Code: SL1 | PubChem: 49867654 | |
| DrugBank: - | ChEMBL: CHEMBL1235954 | |
| Molecular Formula: C30H33N7O5S | Mol. Weight: 603.2264 | logP: 1.26327 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 186.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | U | 14.56 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 14 nM |