Ligand |
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| Ligand Name: ADP-ribose | ||
| Canonical SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 | ||
| HET Code: JNT | PubChem: 30243 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H23N5O14P2 | Mol. Weight: 559.07166 | logP: -3.4401 |
| HBD: 8 | HBA: 17 | |
| #Rotatable Bonds: 12 | TPSA: 299.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 34 | A | 5.1 | 10.87 | Aldehyde |  |
Binding Affinity |
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