Details of the Drug

General Information of Drug (ID: DMOZV7N)

Drug Name
PIP2
Synonyms phosphatidylinositol-4,5-bisphosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1023.1
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 44
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C45H85O19P3
IUPAC Name
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI
InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-,20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1
InChIKey
IGQSAMXNWMLOOS-GGDMTQDZSA-N
Cross-matching ID
PubChem CID
5311358
TTD ID
D07ZAJ
VARIDT ID
DR01018
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hyperpolarization cyclic nucleotide-gated channel 2 (HCN2) TT9EUT4 HCN2_HUMAN Activator [2]
Inward rectifier potassium channel Kir2.1 (KCNJ2) TTH7UO3 KCNJ2_HUMAN Activator [3]
Inward rectifier potassium channel Kir3.1 (KCNJ3) TTGM19J KCNJ3_HUMAN Activator [4]
Inward rectifier potassium channel Kir3.2 (KCNJ6) TTTIBVP KCNJ6_HUMAN Activator [4]
Inward rectifier potassium channel Kir3.3 (KCNJ9) TT4VHL6 KCNJ9_HUMAN Activator [5]
Inward rectifier potassium channel Kir3.4 (KCNJ5) TTEO25X KCNJ5_HUMAN Activator [6]
IP3 receptor isoform 1 (ITPR1) TT5HWAT ITPR1_HUMAN Antagonist [7]
Long transient receptor potential channel 4 (TRPM4) TTJ2HKA TRPM4_HUMAN Activator [8]
Long transient receptor potential channel 7 (TRPM7) TTFPVZO TRPM7_HUMAN Activator [9]
Phospholipase D2 (PLD2) TTRLMKF PLD2_HUMAN Activator [10]
Voltage-gated potassium channel Kv7.2 (KCNQ2) TTPXI3S KCNQ2_HUMAN Activator [11]
Voltage-gated potassium channel Kv7.4 (KCNQ4) TT8HGRW KCNQ4_HUMAN Activator [11]
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2387).
2 Regulation of gating and rundown of HCN hyperpolarization-activated channels by exogenous and endogenous PIP2. J Gen Physiol. 2006 Nov;128(5):593-604.
3 Multiple PIP2 binding sites in Kir2.1 inwardly rectifying potassium channels. FEBS Lett. 2001 Feb 9;490(1-2):49-53.
4 Direct activation of inward rectifier potassium channels by PIP2 and its stabilization by Gbetagamma. Nature. 1998 Feb 19;391(6669):803-6.
5 Regulation of cardiac Na+,Ca2+ exchange and KATP potassium channels by PIP2. Science. 1996 Aug 16;273(5277):956-9.
6 PIP2 and PIP as determinants for ATP inhibition of KATP channels. Science. 1998 Nov 6;282(5391):1141-4.
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 743).
8 Phosphatidylinositol 4,5-bisphosphate rescues TRPM4 channels from desensitization. J Biol Chem. 2005 Nov 25;280(47):39185-92.
9 The TRPM7 channel is inactivated by PIP(2) hydrolysis. Nat Cell Biol. 2002 May;4(5):329-36.
10 Cloning and initial characterization of a human phospholipase D2 (hPLD2). ADP-ribosylation factor regulates hPLD2. J Biol Chem. 1998 May 22;273(21):12846-52.
11 Regulation of Kv7 (KCNQ) K+ channel open probability by phosphatidylinositol 4,5-bisphosphate. J Neurosci. 2005 Oct 26;25(43):9825-35.