Drug Information

Drug General Information
Drug ID
D0G8KT
Former ID
DNC006403
Drug Name
GBR-12289
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528130]
Structure
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2D MOL

3D MOL
Formula
C19H18N2O
Canonical SMILES
CN1C=CN=C1C(C=C(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
1S/C19H18N2O/c1-21-13-12-20-19(21)18(22)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,18,22H,1H3
InChIKey
ZNOUJOFQAABUAP-UHFFFAOYSA-N
PubChem Compound ID
44409490
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.

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