Ligand |
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| Ligand Name: 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE | ||
| Canonical SMILES: CSc1ncc(NCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1 | ||
| HET Code: 632 | PubChem: 6857697 | |
| DrugBank: - | ChEMBL: CHEMBL1230461 | |
| Molecular Formula: C23H28N8O3S2 | Mol. Weight: 528.1726 | logP: 1.66477 |
| HBD: 5 | HBA: 10 | |
| #Rotatable Bonds: 13 | TPSA: 167.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.44 | - | Ketone |  |
Binding Affinity |
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