Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DM9GPKR)

• Drug Name: 3-Hydroxy-2-butanone Drug Info
• Cross-matching ID:
  PubChem CID: 179
  ChEBI ID: CHEBI:15688
  CAS Number: CAS 513-86-0
  TTD Drug ID: DM9GPKR

Molecule-Related Drug Atlas

Drug(s) Targeting Monoamine oxidase type B (MAO-B)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Selegiline Hydrochloride	DM3VR1L	Parkinson disease	8A00.0	Approved	[3]
Phenelzine	DMHIDUE	Depression	6A70-6A7Z	Approved	[4]
Tranylcypromine	DMGB5RE	Major depressive disorder	6A70.3	Approved	[5]
Selegiline	DM6034S	Major depressive disorder	6A70.3	Approved	[6]
Safinamide mesylate	DM0J2ZT	Parkinson disease	8A00.0	Approved	[7]
Rasagiline	DM3WKQ4	Parkinson disease	8A00.0	Approved	[8]
Sulphadoxine	DMZI2UF	Malaria	1F40-1F45	Approved	[9]
Pargyline	DMM0HR1	Hypertension	BA00-BA04	Approved	[10]
Indeloxazine	DMWO3N6	Dementia	6D80-6D86	Approved	[11]
Budipine	DMODHQI	Migraine	8A80	Approved	[12]

Drug(s) Affected By Aldo-keto reductase family 1 member B10 (AKR1B10)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Hydrogen peroxide	DM1NG5W	Infectious disease	1A00-CA43.1	Approved	[13]
Clavulanate	DM2FGRT	Bacteremia	1A73	Approved	[14]
Quercetin	DM3NC4M	Obesity	5B81	Approved	[15]
Troglitazone	DM3VFPD	Diabetic complication	5A2Y	Approved	[16]
Rifampicin	DM5DSFZ	Non-insulin dependent diabetes	5A11	Approved	[17]
Isoniazid	DM5JVS3	Latent tuberculosis infection		Approved	[18]
Hydroquinone	DM6AVR4	Melasma	ED60.1	Approved	[19]
Reserpine	DM6VM38	Hypertension	BA00-BA04	Approved	[20]
Ciclosporin	DMAZJFX	Graft-versus-host disease	4B24	Approved	[21]
Disulfiram	DMCL2OK	Alcohol dependence	6C40.2	Approved	[22]

Drug(s) Affected By Aldo-keto reductase family 1 member B1 (AKR1B1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Quercetin	DM3NC4M	Obesity	5B81	Approved	[15]
Tretinoin	DM49DUI	Acne vulgaris	ED80	Approved	[23]
Arsenic trioxide	DM61TA4	Acute lymphoblastic leukaemia	2A85	Approved	[24]
Glutathione	DMAHMT9	Human immunodeficiency virus infection	1C62	Approved	[25]
Ciclosporin	DMAZJFX	Graft-versus-host disease	4B24	Approved	[26]
Disulfiram	DMCL2OK	Alcohol dependence	6C40.2	Approved	[22]
Valproate	DMCFE9I	Epilepsy	8A60-8A68	Approved	[27]
Ivermectin	DMDBX5F	Intestinal strongyloidiasis due to nematode parasite	1F6B	Approved	[28]
Zoledronate	DMIXC7G	Adenocarcinoma	2D40	Approved	[29]
Benzoic Acid	DMKB9FI	Alopecia areata	ED70.2	Approved	[22]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldo-keto reductase family 1 member B1 (AKR1B1)	OTRX72TH	ALDR_HUMAN	Biotransformations	[2]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Biotransformations	[2]

References

• [1] Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.
• [2] Biocatalytic production of alpha-hydroxy ketones and vicinal diols by yeast and human aldo-keto reductases. Chem Biol Interact. 2013 Feb 25;202(1-3):195-203.
• [3] Emerging drugs for Parkinson's disease. Expert Opin Emerg Drugs. 2006 Sep;11(3):403-17.
• [4] Limitation of adipose tissue enlargement in rats chronically treated with semicarbazide-sensitive amine oxidase and monoamine oxidase inhibitors. Pharmacol Res. 2008 Jun;57(6):426-34.
• [5] Tranylcypromine: new perspectives on an "old" drug. Eur Arch Psychiatry Clin Neurosci. 2006 Aug;256(5):268-73.
• [6] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2490).
• [7] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
• [8] Glyceraldehyde-3-phosphate dehydrogenase-monoamine oxidase B-mediated cell death-induced by ethanol is prevented by rasagiline and 1-R-aminoindan. Neurotox Res. 2009 Aug;16(2):148-59.
• [9] Novel monoamine oxidase inhibitors, 3-(2-aminoethoxy)-1,2-benzisoxazole derivatives, and their differential reversibility. Jpn J Pharmacol. 2002 Feb;88(2):174-82.
• [10] Dose-dependent activation of distinct hypertrophic pathways by serotonin in cardiac cells. Am J Physiol Heart Circ Physiol. 2009 Aug;297(2):H821-8.
• [11] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [12] Multiple mechanisms of action: the pharmacological profile of budipine. J Neural Transm Suppl. 1999;56:83-105.
• [13] Time series analysis of oxidative stress response patterns in HepG2: a toxicogenomics approach. Toxicology. 2013 Apr 5;306:24-34.
• [14] Molecular mechanisms of hepatotoxic cholestasis by clavulanic acid: Role of NRF2 and FXR pathways. Food Chem Toxicol. 2021 Dec;158:112664. doi: 10.1016/j.fct.2021.112664. Epub 2021 Nov 9.
• [15] Comparison of phenotypic and transcriptomic effects of false-positive genotoxins, true genotoxins and non-genotoxins using HepG2 cells. Mutagenesis. 2011 Sep;26(5):593-604.
• [16] Transcriptomic analysis of untreated and drug-treated differentiated HepaRG cells over a 2-week period. Toxicol In Vitro. 2015 Dec 25;30(1 Pt A):27-35.
• [17] Identification of approved drugs as potent inhibitors of pregnane X receptor activation with differential receptor interaction profiles. Arch Toxicol. 2018 Apr;92(4):1435-1451.
• [18] Characterization of drug-specific signaling between primary human hepatocytes and immune cells. Toxicol Sci. 2017 Jul 1;158(1):76-89.
• [19] Keratinocyte-derived IL-36gama plays a role in hydroquinone-induced chemical leukoderma through inhibition of melanogenesis in human epidermal melanocytes. Arch Toxicol. 2019 Aug;93(8):2307-2320.
• [20] Oxidative stress mechanisms do not discriminate between genotoxic and nongenotoxic liver carcinogens. Chem Res Toxicol. 2015 Aug 17;28(8):1636-46.
• [21] Integrative "-Omics" analysis in primary human hepatocytes unravels persistent mechanisms of cyclosporine A-induced cholestasis. Chem Res Toxicol. 2016 Dec 19;29(12):2164-2174.
• [22] Keratinocyte gene expression profiles discriminate sensitizing and irritating compounds. Toxicol Sci. 2010 Sep;117(1):81-9.
• [23] Transcriptional and Metabolic Dissection of ATRA-Induced Granulocytic Differentiation in NB4 Acute Promyelocytic Leukemia Cells. Cells. 2020 Nov 5;9(11):2423. doi: 10.3390/cells9112423.
• [24] Classification of heavy-metal toxicity by human DNA microarray analysis. Environ Sci Technol. 2007 May 15;41(10):3769-74.
• [25] Posttranslational glutathiolation of aldose reductase (AKR1B1): a possible mechanism of protein recovery from S-nitrosylation. Chem Biol Interact. 2009 Mar 16;178(1-3):250-8. doi: 10.1016/j.cbi.2008.11.007. Epub 2008 Nov 18.
• [26] Integrating multiple omics to unravel mechanisms of Cyclosporin A induced hepatotoxicity in vitro. Toxicol In Vitro. 2015 Apr;29(3):489-501.
• [27] Integrative omics data analyses of repeated dose toxicity of valproic acid in vitro reveal new mechanisms of steatosis induction. Toxicology. 2018 Jan 15;393:160-170.
• [28] Quantitative proteomics reveals a broad-spectrum antiviral property of ivermectin, benefiting for COVID-19 treatment. J Cell Physiol. 2021 Apr;236(4):2959-2975. doi: 10.1002/jcp.30055. Epub 2020 Sep 22.
• [29] Interleukin-19 as a translational indicator of renal injury. Arch Toxicol. 2015 Jan;89(1):101-6.