Drug General Information
Drug ID
D0X4DE
Former ID
DNC006407
Drug Name
GBR 12530
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528130]
Structure
Download
2D MOL

3D MOL

Formula
C25H26
Canonical SMILES
CC1C2CCC1C=C(C2)C=C3C4=CC=CC=C4CCC5=CC=CC=C53
InChI
1S/C25H26/c1-17-21-12-13-22(17)15-18(14-21)16-25-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)25/h2-9,14,16-17,21-22H,10-13,15H2,1H3
InChIKey
RMNZMKPVCVYBDK-UHFFFAOYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Cytochrome P450 2D6 Target Info Inhibitor [528130]
KEGG Pathway Metabolism of xenobiotics by cytochrome P450
Drug metabolism - cytochrome P450
Serotonergic synapse
Reactome Xenobiotics
WikiPathways Metapathway biotransformation
Tamoxifen metabolism
Oxidation by Cytochrome P450
Vitamin D Receptor Pathway
Aripiprazole Metabolic Pathway
Fatty Acid Omega Oxidation
Codeine and Morphine Metabolism
References
Ref 528130J Med Chem. 2006 Apr 20;49(8):2417-30.Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.
Ref 528130J Med Chem. 2006 Apr 20;49(8):2417-30.Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.