Ligand |
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| Ligand Name: 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE | ||
| Canonical SMILES: Cc1cccc(c1)-c1ncc(N)c(=O)n1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1 | ||
| HET Code: 62A | PubChem: 6857696 | |
| DrugBank: - | ChEMBL: CHEMBL1230460 | |
| Molecular Formula: C22H26N8O3S | Mol. Weight: 482.18484 | logP: 0.88839 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 10 | TPSA: 181.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.8 | - | Ketone |  |
Binding Affinity |
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