Ligand |
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| Ligand Name: O-acetyl-ADP ribose | ||
| Canonical SMILES: CC(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1 | ||
| HET Code: XYQ | PubChem: 49867878 | |
| DrugBank: - | ChEMBL: CHEMBL1236876 | |
| Molecular Formula: C17H25N5O15P2 | Mol. Weight: 601.0822 | logP: -2.7119 |
| HBD: 7 | HBA: 18 | |
| #Rotatable Bonds: 10 | TPSA: 297.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 0 | B | 8.83 | - | Ketone |  |
Binding Affinity |
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