Details of the Drug

General Information of Drug (ID: DMAMK3P)

Drug Name
[3H]resolvin E1
Synonyms
Resolvin E1; RvE1; 5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid; UNII-GND3JH08JA; GND3JH08JA; 552830-51-0; resolvinE1; (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid; 5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-EPA; FA(20:5(OH3)); GTPL3333; SCHEMBL3321593; CHEBI:81559; ZINC56875015; LMFA03140003; DB13105; J2218407E; C18171; (5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-eicosapentaenoic acid; (5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-icosapentaenoic acid; [3H]RvE1; [(3)H]-labeled RvE1; resolvin E1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 350.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H30O5
IUPAC Name
(5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
Canonical SMILES
CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18-,19+/m0/s1
InChIKey
AOPOCGPBAIARAV-JJVMZPRHSA-N
Cross-matching ID
PubChem CID
52921890
ChEBI ID
CHEBI:137038
TTD ID
D01IUB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chemerin receptor (CMKLR1) TT4UGZL CML1_HUMAN Agonist [1]
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
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. (Target id: 79).
2 Rational design of 7-arylquinolines as non-competitive metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4415-8.