Drug Information

Drug General Information
Drug ID
D0K9YS
Former ID
DNC008565
Drug Name
EM1396
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528576]
Structure
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2D MOL

3D MOL
Formula
C28H37NO4
Canonical SMILES
CC1(CCC2(CCC3C2(CCC4C3CCC5=C4C=C(C(=C5)OCCOC)C#N)C)OC1=<br />O)C
InChI
1S/C28H37NO4/c1-26(2)11-12-28(33-25(26)30)10-8-23-21-6-5-18-16-24(32-14-13-31-4)19(17-29)15-22(18)20(21)7-9-27(23,28)3/h15-16,20-21,23H,5-14H2,1-4H3/t20?,21?,23?,27-,28+/m0/s1
InChIKey
DBERIEFIHOJVNL-RCDGTKSDSA-N
PubChem Compound ID
44576211
Target and Pathway
Target(s) Aldo-keto reductase family 1 member C3 Target Info Inhibitor [528576]
BioCyc Pathway Superpathway of steroid hormone biosynthesis
Allopregnanolone biosynthesis
Androgen biosynthesis
KEGG Pathway Steroid hormone biosynthesis
Arachidonic acid metabolism
Metabolic pathways
Ovarian steroidogenesis
NetPath Pathway TGF_beta_Receptor Signaling Pathway
PathWhiz Pathway Arachidonic Acid Metabolism
Reactome Retinoid metabolism and transport
WikiPathways Metapathway biotransformation
Benzo(a)pyrene metabolism
Arachidonic acid metabolism
References
Ref 528576J Biol Chem. 2007 Mar 16;282(11):8368-79. Epub 2006 Dec 13.Structure-based inhibitor design for an enzyme that binds different steroids: a potent inhibitor for human type 5 17beta-hydroxysteroid dehydrogenase.
Ref 528576J Biol Chem. 2007 Mar 16;282(11):8368-79. Epub 2006 Dec 13.Structure-based inhibitor design for an enzyme that binds different steroids: a potent inhibitor for human type 5 17beta-hydroxysteroid dehydrogenase.

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