Ligand |
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| Ligand Name: 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide | ||
| Canonical SMILES: CC(C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C20H34N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16H,5-9H2,1-4H3,(H,25,29)(H,26,27)(H4,21,22,24)/t14-,16-/m1/s1 | ||
| HET Code: 995 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H34N6O3S | Mol. Weight: 438.2413 | logP: 1.65087 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 150.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.02 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 850 nM |