Ligand |
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| Ligand Name: N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate | ||
| Canonical SMILES: ONc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1 | ||
| Standard InChI: InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1 | ||
| HET Code: NOH | PubChem: 159652 | |
| DrugBank: - | ChEMBL: CHEMBL1161227 | |
| Molecular Formula: C9H14N3O8P | Mol. Weight: 323.05185 | logP: -1.1979 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 163.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 189 | A | 30.5 | 14.36 | Pyrimidin-2-one |  |
Binding Affinity |
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