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
CHEMBL137038
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.