Ligand |
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| Ligand Name: ONO-6818 | ||
| Canonical SMILES: CC(C)(C)c1oc(nn1)C(=O)[C@H](C(C)C)NC(=O)Cn2c(=O)c(N)cnc2-c3ccccc3 | ||
| Standard InChI: InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)/t17-/m0/s1 | ||
| HET Code: 681 | PubChem: 10343847 | |
| DrugBank: - | ChEMBL: CHEMBL23234 | |
| Molecular Formula: C23H28N6O4 | Mol. Weight: 452.2172 | logP: 2.1967 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 146.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.06 | - | Ketone |  |
Binding Affinity |
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