Details of the Drug

General Information of Drug (ID: DMCPB0Q)

Drug Name
LTE4
Synonyms
Leukotriene E4; leukotriene E4; Leukotriene E; UNII-8EYT8ATL7G; 75715-89-8; 8EYT8ATL7G; CHEMBL509456; CHEBI:15650; OTZRAYGBFWZKMX-FRFVZSDQSA-N; 5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid; C23H37NO5S; (5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid; (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-hydroxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid; [3H]LTE4; AC1NQXPM; LEUKOTRIEN E4; BSPBio_001370; leukotriene E
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): 1 Molecular Weight (mw) 439.6
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H37NO5S
IUPAC Name
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Canonical SMILES
CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
InChIKey
OTZRAYGBFWZKMX-FRFVZSDQSA-N
Cross-matching ID
PubChem CID
5280879
ChEBI ID
CHEMBL509456
CAS Number
75715-89-8
TTD ID
D0C0KJ
VARIDT ID
DR01485
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene CysLT1 receptor (CYSLTR1) TTGKOY9 CLTR1_HUMAN Agonist [2]
Leukotriene CysLT2 receptor (CYSLTR2) TT0PZR5 CLTR2_HUMAN Agonist [3]
Oxoglutarate receptor (OXGR1) TTAS1QK OXGR1_HUMAN Agonist [4]
Uracil nucleotide/cysteinyl leukotriene receptor (GPR17) TTMPART GPR17_HUMAN Agonist [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 1 (ABCC1) DTSYQGK MRP1_HUMAN Substrate [6]
Organic anion transporting polypeptide 1B1 (SLCO1B1) DT3D8F0 SO1B1_HUMAN Substrate [7]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cysteinyl leukotriene receptor 1 (CYSLTR1) OT904HBN CLTR1_HUMAN Protein Interaction/Cellular Processes [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene CysLT1 receptor (CYSLTR1) DTT CYSLTR1 1.96E-02 0.24 0.43
Leukotriene CysLT2 receptor (CYSLTR2) DTT CYSLTR2 1.40E-03 -0.24 -0.52
Multidrug resistance-associated protein 1 (ABCC1) DTP MRP1 1.34E-04 3.10E-01 6.28E-01
Organic anion transporting polypeptide 1B1 (SLCO1B1) DTP OATP1B1 4.30E-05 7.91E-02 3.70E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 5863).
2 Characterization of the human cysteinyl leukotriene CysLT1 receptor. Nature. 1999 Jun 24;399(6738):789-93.
3 Differential signaling of cysteinyl leukotrienes and a novel cysteinyl leukotriene receptor 2 (CysLT agonist, N-methyl-leukotriene C in calcium reporter and beta arrestin assays. Mol Pharmacol. 2011 Feb;79(2):270-8.
4 Identification of GPR99 protein as a potential third cysteinyl leukotriene receptor with a preference for leukotriene E4 ligand. J Biol Chem. 2013 Apr 19;288(16):10967-72.
5 The recently identified P2Y-like receptor GPR17 is a sensor of brain damage and a new target for brain repair. PLoS One. 2008;3(10):e3579.
6 Transport of glutathione, glucuronate, and sulfate conjugates by the MRP gene-encoded conjugate export pump. Cancer Res. 1996 Mar 1;56(5):988-94.
7 Organic anion transporting polypeptide 1B1: a genetically polymorphic transporter of major importance for hepatic drug uptake. Pharmacol Rev. 2011 Mar;63(1):157-81.
8 Characterization of the leukotriene D4 receptor in dimethylsulphoxide-differentiated U937 cells: comparison with the leukotriene D4 receptor in human lung and guinea-pig lung. Eur J Pharmacol. 1993 Feb 15;244(3):239-50. doi: 10.1016/0922-4106(93)90149-4.