Ligand |
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| Ligand Name: (2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(carbamoylamino)-3-methylbutanamide | ||
| Canonical SMILES: CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C15H25N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-10H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-/m0/s1 | ||
| HET Code: 682 | PubChem: 44453367 | |
| DrugBank: - | ChEMBL: CHEMBL271508 | |
| Molecular Formula: C15H25N7O3S | Mol. Weight: 383.17395 | logP: -0.23323 |
| HBD: 6 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 176.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.52 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 502 nM |