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

General Information of Drug (ID: DR2644)
Drug Name
Colistin
Synonyms Colistin sulfate, nonsterile; Colistin sulphate; Coly-Mycin M Parenteral (TN); Polymyxin E; Polymyxin E. Sulfate
Indication Pneumocystis pneumonia [ICD11: CA40] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1155.4 Topological Polar Surface Area 491
Heavy Atom Count 81 Rotatable Bond Count 28
Hydrogen Bond Donor Count 18 Hydrogen Bond Acceptor Count 18
Cross-matching ID
PubChem CID
5311054
PubChem SID
615200 ; 7978985 ; 11056238 ; 39340783 ; 46505467 ; 50873188 ; 96099852 ; 114155157 ; 124766320 ; 134338539 ; 137260964 ; 160964145 ; 162224764 ; 228138971 ; 242084741
CAS Number
1264-72-8
TTD Drug ID
D0K7NQ
Formula
C52H98N16O13
Canonical SMILES
CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O
InChI
1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1
InChIKey
YKQOSKADJPQZHB-QNPLFGSASA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
COLISTIN-N-GLUCURONIDE DM006545 N. A. Conjugation - Glucuronidation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007056 Colistin COLISTIN-N-GLUCURONIDE Conjugation - Glucuronidation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Endoglucanase Y (EGY) DME1641 Lactobacillus gasseri
A0A256VAC0_LACRE
3.2.1.136
[2]
Endoglucanase Y (EGY) DME1642 Lactobacillus johnsonii
A0A256VAC0_LACRE
3.2.1.136
[2]
References
1 ClinicalTrials.gov (NCT02162966) Safety and Efficacy Study of High Dose Colistin
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 ABE ET AL; CHEMOTHERAPY (TOKYO) 24(8) 1592-1596 (1976)

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.