Details of the Drug

General Information of Drug (ID: DMN7J43)

• Drug Name: Benzo(a)pyrene
• Synonyms: benzo[a]pyrene; 3,4-Benzopyrene; benzo[pqr]tetraphene; BENZO(A)PYRENE; 3,4-Benzpyrene; Benzpyrene; benzo[def]chrysene; 6,7-Benzopyrene; Benz[a]pyrene; 3,4-BP; 3,4-Benz[a]pyrene; 3,4-Benzopirene; 3,4-Benzpyren; Benzo[d,e,f]chrysene; Benz(a)pyrene; (B(a)P); B(a)P; BP; 3,4 Benzpyrene; RCRA waste number U022; Benzo(d,e,f)chrysene; 3,4-Benz(a)pyrene; NSC 21914; 3,4-Benzo(a)pyrene; B[a]p; 3,4-Benzpyren [German]; CCRIS 76; Benzo[A]-Pyrene; Benzo(def)chrysene; 3,4-benzylpyrene; 3,4-Benzopirene [Italian]
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 252.3
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 0
• Chemical Identifiers:
  Formula: C20H12
  IUPAC Name: benzo[a]pyrene
  Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
  InChI: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
  InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2336
  ChEBI ID: CHEMBL31184
  CAS Number: 50-32-8
  VARIDT ID: DR01618
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Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
(3R)-3-hydroxyacyl-CoA dehydrogenase (HSD17B8)	OTX1DWEF	DHB8_HUMAN	Gene/Protein Processing	[2]
(E2-independent) E3 ubiquitin-conjugating enzyme FATS (C10ORF90)	OT6DNZC4	CJ090_HUMAN	Post-Translational Modifications	[3]
(Lyso)-N-acylphosphatidylethanolamine lipase (ABHD4)	OTQK3M9X	ABHD4_HUMAN	Gene/Protein Processing	[4]
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (CYP24A1)	OTG2T749	CP24A_HUMAN	Post-Translational Modifications	[3]
1,4-alpha-glucan-branching enzyme (GBE1)	OTK2N05B	GLGB_HUMAN	Gene/Protein Processing	[5]
1,5-anhydro-D-fructose reductase (AKR1E2)	OT7GBQEB	AKCL2_HUMAN	Post-Translational Modifications	[3]
1-acyl-sn-glycerol-3-phosphate acyltransferase alpha (AGPAT1)	OTX65INE	PLCA_HUMAN	Gene/Protein Processing	[4]
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2)	OT5I4Y9K	PLCB_HUMAN	Gene/Protein Processing	[4]
1-acyl-sn-glycerol-3-phosphate acyltransferase delta (AGPAT4)	OT5CTQKO	PLCD_HUMAN	Gene/Protein Processing	[6]
1-acyl-sn-glycerol-3-phosphate acyltransferase gamma (AGPAT3)	OTAUR5TG	PLCC_HUMAN	Post-Translational Modifications	[3]

References

• [1] A prediction model of substrates and non-substrates of breast cancer resistance protein (BCRP) developed by GA-CG-SVM method. Comput Biol Med. 2011 Nov;41(11):1006-13.
• [2] Identification of a transcriptomic signature of food-relevant genotoxins in human HepaRG hepatocarcinoma cells. Food Chem Toxicol. 2020 Jun;140:111297. doi: 10.1016/j.fct.2020.111297. Epub 2020 Mar 28.
• [3] Air pollution and DNA methylation alterations in lung cancer: A systematic and comparative study. Oncotarget. 2017 Jan 3;8(1):1369-1391. doi: 10.18632/oncotarget.13622.
• [4] Comparison of HepG2 and HepaRG by whole-genome gene expression analysis for the purpose of chemical hazard identification. Toxicol Sci. 2010 May;115(1):66-79.
• [5] Benzo[a]pyrene-induced changes in microRNA-mRNA networks. Chem Res Toxicol. 2012 Apr 16;25(4):838-49.
• [6] Transcriptional signature of human macrophages exposed to the environmental contaminant benzo(a)pyrene. Toxicol Sci. 2010 Apr;114(2):247-59.