Ligand |
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| Ligand Name: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE | ||
| Canonical SMILES: CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 | ||
| Standard InChI: InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1 | ||
| HET Code: ABB | PubChem: 5287596 | |
| DrugBank: DB02812 | ChEMBL: CHEMBL256892 | |
| Molecular Formula: C20H26N6O4S | Mol. Weight: 446.1736 | logP: 0.20877 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 161.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.95 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 10 nM |