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

General Information of Drug (ID: DR1972)
Drug Name
Isatin
Synonyms
INDOLE-2,3-DIONE; Indoline-2,3-dione; Isatic acid lactam; Isatin; Isatin, 98%; Isatine; Isatinic acid anhydride; Isotin; JXDYKVIHCLTXOP-UHFFFAOYSA-N; Pseudoisatin; Tribulin; o-Aminobenzoylformic anhydride; 1186480-61-4; 1H-Indole-2,3-dione; 2,3-Diketoindoline; 2,3-Dioxo-2,3-dihydroindole; 2,3-Dioxoindoline; 2,3-Indolinedione; 2,3-Ketoindoline; 2,3-dihydro-1H-indole-2,3-dione; 2,3-dihydroindole-2,3-dione; 82X95S7M06; 91-56-5; AI3-03111; BRN 0383659; CHEBI:27539; CHEMBL326294; EINECS 202-077-8; MFCD00005718; NSC 9262; UNII-82X95S7M06
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 147.13 Topological Polar Surface Area 46.2
Heavy Atom Count 11 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
7054
ChEBI ID
CHEBI:27539
CAS Number
91-56-5
TTD Drug ID
D0SP2O
Formula
C8H5NO2
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=O)N2
InChI
1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKey
JXDYKVIHCLTXOP-UHFFFAOYSA-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
Unclear DM009999 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005335 Isatin Unclear Reduction - Reduction CBR3 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
NADPH-dependent carbonyl reductase 3 (CBR3) DME0068 Homo sapiens
CBR3_HUMAN
1.1.1.184
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
NADPH-dependent carbonyl reductase 3 (CBR3) DME0068 Km = 0.0078 microM
CBR3_HUMAN
[2]
References
1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2 Analysis of the substrate-binding site of human carbonyl reductases CBR1 and CBR3 by site-directed mutagenesis. Chem Biol Interact. 2009 Mar 16;178(1-3):234-41.

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