IP3   Click here for help

GtoPdb Ligand ID: 4222

Synonyms: 1,4,5-IP3 | 1D-myo-inositol 1,4,5-trisphosphate | inositol 1,4,5-trisphosphate | Ins(1,4,5)P3
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 9
Rotatable bonds 6
Topological polar surface area 290.4
Molecular weight 419.96
XLogP -7.29
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1O)OP(=O)(O)O)O
Isomeric SMILES O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O
InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
InChI Key MMWCIQZXVOZEGG-XJTPDSDZSA-N
Natural/Endogenous Targets
Target
IP3R1
IP3R2
IP3R3
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
IP3R1 Ligand is endogenous in the given species Hs Activator - - - -
endogenous; nM - μM range
IP3R2 Ligand is endogenous in the given species Hs Activator - - - -
endogenous; nM - μM range
IP3R3 Ligand is endogenous in the given species Hs Activator - - - -
endogenous; nM - μM range
Ligand mentioned in the following text fields