Ligand |
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| Ligand Name: 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE | ||
| Canonical SMILES: CC(C)Nc1cnc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)c1=O | ||
| Standard InChI: InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1 | ||
| HET Code: 624 | PubChem: 6857695 | |
| DrugBank: - | ChEMBL: CHEMBL1230456 | |
| Molecular Formula: C24H28Cl2N8O3S | Mol. Weight: 578.1382 | logP: 3.12487 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 12 | TPSA: 167.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.49 | - | Ketone |  |
Binding Affinity |
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