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

General Information of Drug (ID: DR2105)
Drug Name
E-920
Synonyms
Cisteina [Spanish]; Cisteinum; Cisteinum [Latin]; Cystein; Cysteine, L-; Cysteinum; FREE CYSTEINE; H-Cys-OH; Half cystine; Half-cystine; L Cysteine; L-cysteine; L-(+)-Cysteine; L-Alanine, 3-mercapto-; L-Cystein; L-Zystein; Polycysteine; Thioserine; beta-Mercaptoalanine; cisteina; cysteine; (2R)-2-amino-3-sulfanylpropanoic acid; (R)-2-Amino-3-mercaptopropanoic acid; (R)-2-Amino-3-mercaptopropionic acid; (R)-Cysteine; 52-90-4; L-2-Amino-3-mercaptopropionic acid; L-Cys; alpha-Amino-beta-thiolpropionic acid
Indication Lung cancer [ICD11: 2C25] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 121.16 Topological Polar Surface Area 64.3
Heavy Atom Count 7 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5862
PubChem SID
3397 ; 589754 ; 598675 ; 827113 ; 827146 ; 832818 ; 836968 ; 841774 ; 3137136 ; 7847094 ; 7887450 ; 7979688 ; 8024049 ; 8144102 ; 8153622 ; 11528392 ; 14747569 ; 15119851 ; 17422135 ; 17422654 ; 24775649 ; 24850236 ; 24858110 ; 24892777 ; 24892959 ; 24901592 ; 26683853 ; 26683899 ; 26713527 ; 26717368 ; 29204003 ; 29224891 ; 46393167 ; 46393595 ; 46505080 ; 46505834 ; 46506553 ; 48415836 ; 49689765 ; 53788399 ; 56269947 ; 56310958 ; 56394816 ; 57323002 ; 57643975 ; 57648406 ; 57654965 ; 57655093 ; 75827435 ; 81049156
ChEBI ID
CHEBI:17561
CAS Number
52-90-4
TTD Drug ID
D0L4VI
Formula
C3H7NO2S
Canonical SMILES
C(C(C(=O)O)N)S
InChI
1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey
XUJNEKJLAYXESH-REOHCLBHSA-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
3-sulfino-alanine DM003445
1549098
Unclear 1 [2]
Cysteate DM003454
25701
Unclear 1 [2]
D-cysteine DM003451
92851
Unclear 1 [2]
Gamma-glutamylcysteine DM003448
123938
Unclear 1 [2]
Mercaptopyruvate DM003450
98
Unclear 1 [2]
PYR DM000331
107735
Unclear 1 [2]
3-sulfino-pyruvate DM003446 N. A. Unclear 2 [2]
Alanine DM003452
5950
Unclear 2 [2]
Glutathione DM003449
124886
Unclear 2 [2]
Hypotaurine DM003447
107812
Unclear 2 [2]
PYR DM000331
107735
Unclear 2 [2]
Sulfinate DM003453
101901359
Unclear 2 [2]
Taurine DM003084
1123
Unclear 2 [2]
PYR DM000331
107735
Unclear 3 [2]
Taurine DM003084
1123
Unclear 3 [2]
⏷ Show the Full List of 15  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003891 E-920 3-sulfino-alanine Unclear CDO1 [2]
MR003896 E-920 Gamma-glutamylcysteine Unclear GCLC [2]
MR003898 E-920 Mercaptopyruvate Unclear GOT1 ... [2]
MR003900 E-920 D-cysteine Unclear AAR [2]
MR003904 E-920 Cysteate Unclear CYL [2]
MR003906 E-920 Pyruvate Unclear metC ... [2]
MR003892 3-sulfino-alanine 3-sulfino-pyruvate Unclear ALT [2]
MR003894 3-sulfino-alanine Hypotaurine Unclear CSAD ... [2]
MR003902 3-sulfino-alanine Alanine Unclear DLF [2]
MR003903 3-sulfino-alanine Sulfinate Unclear DLF [2]
MR003905 Cysteate Taurine Unclear CSAD ... [2]
MR003901 D-cysteine Pyruvate Unclear dcyD [2]
MR003897 Gamma-glutamylcysteine Glutathione Unclear Unclear [2]
MR003899 Mercaptopyruvate Pyruvate Unclear MPST [2]
MR003893 3-sulfino-pyruvate Pyruvate Unclear Unclear [2]
MR003895 Hypotaurine Taurine Unclear HPD [2]
⏷ Show the Full List of 16 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
3-mercaptopyruvate sulfurtransferase (MPST) DMEN114 Homo sapiens
THTM_HUMAN
2.8.1.2
[2]
Amino acid racemase (AAR) DMEN398 Bacteroides fragilis Not Available Not Available [2]
Aspartate aminotransferase (GOT1) DMEN090 Homo sapiens
AATC_HUMAN
2.6.1.1
[2]
aspartate transaminase (ALT) DMEN111 Homo sapiens Not Available Not Available [2]
Cystathionine beta-lyase MetC (metC) DMEN119 Homo sapiens
METC_ECOLI
4.4.1.13
[2]
Cystathionine gamma-synthase (metB) DMEN120 Homo sapiens
METB_ECOLI
2.5.1.48
[2]
Cysteine dioxygenase type 1 (CDO1) DMEN110 Homo sapiens
CDO1_HUMAN
1.13.11.20
[2]
cysteine lyase (CYL) DMEN117 Homo sapiens Not Available Not Available [2]
D-cysteine desulfhydrase (dcyD) DMEN115 Homo sapiens
DCYD_ECOLI
4.4.1.15
[2]
Desulfinase (DLF) DMEN116 Homo sapiens Not Available Not Available [2]
Glutamate decarboxylase (gadB) DME1118 Lactobacillus johnsonii
A9ZM78_LACBR
4.1.1.15
[2]
Glutamate decarboxylase 2 (GAD2) DMEN118 Homo sapiens
DCE2_HUMAN
4.1.1.15
[2]
Glutamate-cysteine ligase catalytic (GCLC) DME0485 Homo sapiens
GSH1_HUMAN
6.3.2.2
[3]
Glutamate-cysteine ligase catalytic (GCLC) DME0485 Homo sapiens
GSH1_HUMAN
6.3.2.2
[2]
Glutamate-cysteine ligase regulatory (GCLM) DME0486 Homo sapiens
GSH0_HUMAN
6.3.2.2
[3]
hypotaurine dehydrogenase (HPD) DMEN113 Homo sapiens Not Available Not Available [2]
Sulfinoalanine decarboxylase (CSAD) DMEN112 Homo sapiens
CSAD_HUMAN
4.1.1.11
[2]
⏷ Show the Full List of 17  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Glutamate-cysteine ligase catalytic (GCLC) DME0485 Km = 0.1 microM
GSH1_HUMAN
[3]
Glutamate-cysteine ligase regulatory (GCLM) DME0486 Km = 0.1 microM
GSH0_HUMAN
[3]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 4782).
2 The mercaptopyruvate pathway in cysteine catabolism: a physiologic role and related disease of the multifunctional 3-mercaptopyruvate sulfurtransferase
3 The enzymes of glutathione synthesis: gamma-glutamylcysteine synthetase. Adv Enzymol Relat Areas Mol Biol. 1999;73:209-67, xii.

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