Drug Information

Drug General Information
Drug ID
D0X4DE
Former ID
DNC006407
Drug Name
GBR 12530
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528130]
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
44409554
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.