Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2780)
Drug Name
Bacitracin
Synonyms
Bacillus subtilis; Bacitracin Zinc free sample; Bacitracin zinc [USP]; Bacitracins zinc complex; Bacitracins, zinc complex; EPA Pesticide Chemical Code 006309; SC-18930; SCHEMBL543112; Ziba-RX; Zinc bacitracin; 5-((1-((9-((4H-imidazol-4-yl)methyl)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-(sec-butyl)-6-(carboxymethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopent; AKOS015896384; Albac; Caswell No. 909A; EINECS 215-787-8; FT-0622546; FT-0654564
Indication Pyothorax [ICD11: CA44] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1488.1 Topological Polar Surface Area 552
Heavy Atom Count 101 Rotatable Bond Count 31
Hydrogen Bond Donor Count 16 Hydrogen Bond Acceptor Count 21
Cross-matching ID
PubChem CID
3083711
CAS Number
1405-89-6
Formula
C66H103N17O16SZn
Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3C=NC=N3)CC4=CC=CC=C4.[Zn]
InChI
1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90;/h12-14,18-19,31,33-37,39-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);
InChIKey
QSNOBVJFKSQBBD-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Bacitracin M1 PDM007117 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M10 PDM007126 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Bacitracin M11 PDM007127 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Bacitracin M12 PDM007128 N. A. Conjugation - N-Glucuronidation of amide 1 Human
Bacitracin M13 PDM007129 N. A. Conjugation - Carnitine conjugation 1 Human
Bacitracin M14 PDM007130 N. A. Conjugation - Carnitine conjugation 1 Human
Bacitracin M15 PDM007131 N. A. Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
Bacitracin M2 PDM007118 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M3 PDM007119 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M4 PDM007120 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M5 PDM007121 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M6 PDM007122 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M7 PDM007123 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
Bacitracin M8 PDM007124 N. A. Conjugation - Glycine conjugation 1 Human
Bacitracin M9 PDM007125 N. A. Conjugation - Glycine conjugation 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Endoglucanase A (EGA) DME1183 Lactobacillus johnsonii
A0A660DUI5_9LACO
3.2.1.4
[2]
Endoglucanase Y (EGY) DME1641 Lactobacillus gasseri
A0A256VAC0_LACRE
3.2.1.136
[2]
Unclear metabolic mechanism (DME-unclear) DME1279 Methanobrevibacter oralis Not Available Not Available [3]
References
1 Bacitracin was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Expression of Clostridium thermocellum endoglucanase gene in Lactobacillus gasseri and Lactobacillus johnsonii and characterization of the genetically modified probiotic lactobacilli. Curr Microbiol. 2000 Apr;40(4):257-63.
3 The antimicrobial resistance pattern of cultured human methanogens reflects the unique phylogenetic position of archaea. J Antimicrob Chemother. 2011 Sep;66(9):2038-44.

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