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

General Information of Drug (ID: DMIJN9E)

• Drug Name: 3-phenylprop-1-enylboronic acid Drug Info
• Synonyms: 129423-29-6; trans-3-phenylpropen-1-yl-boronic acid; trans-3-Phenyl-1-propen-1-ylboronic acid; (3-Phenylprop-1-en-1-yl)boronic acid; CHEMBL539140; Boronic acid, (3-phenyl-1-propenyl)-, (E)-; 3-phenylprop-1-enylboronic acid; SCHEMBL2207331; 3-Phenyl-1-propenylboronic acid; GMGWFDHLFMBIDS-XBXARRHUSA-N; 214907-30-9; BDBM50294581; (e)-3-phenylprop-1-enylboronic acid; Trans-3-phenylpropen-1-ylboronic acid; (E)-3-Phenyl-1-propenylboronic acid; ZINC169877170; AKOS015840563; (E)-3-phenylpropen-1-yl-boronic acid; RTR-004066

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Cross-matching ID:
  PubChem CID: 11041016
  TTD Drug ID: DMIJN9E

Molecule-Related Drug Atlas

Drug(s) Targeting Carbonic anhydrase I (CA-I)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Salicyclic acid	DM2F8XZ	Acne vulgaris	ED80	Approved	[2]
Ethoxzolamide	DMVO4ED	Glaucoma/ocular hypertension	9C61	Approved	[3]
Dichlorphenamide	DMH7IDQ	Chronic glaucoma	9C61.0Z	Approved	[3]
Methazolamide	DM7J2TA	Glaucoma/ocular hypertension	9C61	Approved	[4]
Acetazolamide	DM1AF5U	Absence epilepsy		Approved	[3]
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[5]
PARABEN	DMEW5Z8	N. A.	N. A.	Phase 3	[6]
CG-100649	DMIKMA9	Arthritis	FA20	Phase 3	[7]
PHENOL	DM1QSM3	N. A.	N. A.	Phase 2/3	[5]
Coumate	DMVKW0N	Breast cancer	2C60-2C65	Phase 2	[8]

Drug(s) Targeting Carbonic anhydrase II (CA-II)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Salicyclic acid	DM2F8XZ	Acne vulgaris	ED80	Approved	[2]
Sulfamylon	DMIO1K0	Bacterial infection	1A00-1C4Z	Approved	[9]
Dorzolamide	DMA17D0	Ocular hypertension	9C61.01	Approved	[10]
Chlorothiazide	DMLHESP	Chronic heart failure	BD1Z	Approved	[11]
Ethoxzolamide	DMVO4ED	Glaucoma/ocular hypertension	9C61	Approved	[12]
Dichlorphenamide	DMH7IDQ	Chronic glaucoma	9C61.0Z	Approved	[12]
Cyclothiazide	DMJ4AWC	Congestive heart failure	BD10	Approved	[13]
Ethinamate	DMK57GB	Insomnia	7A00-7A0Z	Approved	[14]
Benzthiazide	DMQWZ0H	High blood pressure	BA00	Approved	[15]
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[5]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

References

• [1] Carbonic anhydrase inhibitors. Inhibition of the fungal beta-carbonic anhydrases from Candida albicans and Cryptococcus neoformans with boronic acids. Bioorg Med Chem Lett. 2009 May 15;19(10):2642-5.
• [2] Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
• [3] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [4] 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: 2597).
• [5] Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
• [6] Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids. Bioorg Med Chem. 2010 Mar 15;18(6):2159-2164.
• [7] Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches. Protein Pept Lett. 2015;22(10):903-12.
• [8] Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD 486019 with twelve mammalian carbonic anhydrase isoforms: Kinetic and X-r... Bioorg Med Chem Lett. 2008 Aug 1;18(15):4282-6.
• [9] Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
• [10] Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
• [11] Localization of diuretic effects along the loop of Henle: an in vivo microperfusion study in rats. Clin Sci (Lond). 2000 Apr;98(4):481-8.
• [12] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [13] Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
• [14] Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
• [15] Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.