ADP ribose   Click here for help

GtoPdb Ligand ID: 2444

Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 18
Hydrogen bond donors 8
Rotatable bonds 12
Topological polar surface area 318.98
Molecular weight 559.07
XLogP -5.94
No. Lipinski's rules broken 3
Click here for help
Canonical SMILES O=CC(C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
Isomeric SMILES O=C[C@@H]([C@@H]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
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
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPM2 Ligand is endogenous in the given species Hs Activator (intracellular ADP ribose) Agonist 3.9 – 4.4 pEC50 - 1
pEC50 3.9 – 4.4 (EC50 1.26x10-4 – 3.98x10-5 M) [1]
Voltage: -80.0 mV