TTD | Drug: D0X4DE

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	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 528130	J 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 528130	J 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.

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Drug Information