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Drug-Target Interaction

Drug

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PubChem ID:77999
Structure:
Synonyms:
122320-73-4
2,4-Thiazolidinedione,
2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-
2,4-Thiazolidinedione, 5-004-02-((((methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-
2,4-thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-
2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- (9CI)
5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione
5-((4-(2-Methyl-2-(pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione-2-butenedioate
5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione
5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione
5-[[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]methyl] thiazolidine-2,4-dione
5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Avandaryl
Avandia
BB_SC-4138
Brl 49653
Brl-49653
BRL49653
BSPBio_002693
C18H19N3O3S
CHEBI:50122
DB00412
IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)
KBio2_002183
KBio2_004751
KBio2_007319
KBio3_001913
KBioGR_001609
KBioSS_002183
LS-151340
NCGC00095124-01
NCGC00095124-02
NCGC00095124-03
RGZ
Rosi
Rosigilitazone
Rosigliazone maleate
Rosiglitazone
rosiglitazone (Avandia)
Rosiglitazone maleate
Rosiglitazone [INN:BAN]
Rosiglizole
RSG
S00306
SPBio_001142
SPECTRUM1504263
Spectrum2_001241
Spectrum3_000997
Spectrum4_001125
Spectrum5_001464
Spectrum_001703
TDZ 01
[3H]rosiglitazone
ATC-Codes:
Side-Effects:
Side-EffectFrequency
abdominal pain0.0010
hyperbilirubinemia0.0010
hyperglycemia0.0010
hypoglycemia0.0010
influenza0.0010
nasopharyngitis0.0010
nausea0.0010
pain0.0010
pleural effusions0.0010
pruritus0.0010
pulmonary edema0.0010
sinusitis0.0010
stevens - johnson syndrome0.0010
upper respiratory tract infection0.0010
urticaria0.0010
vomiting0.0010
hepatic failure0.0010
hepatitis0.0010
congestive heart failure0.0010
cardiac failure0.0010
anaphylactic reaction0.0010
anemia0.0010
angioedema0.0010
back pain0.0010
cough0.0010
type 2 diabetes0.0010
diabetic ketoacidosis0.0010
diarrhea0.0010
dizziness0.0010
dysmenorrhea0.0010
headache0.0010
edema0.0010
rash0.0010
weight gain0
fatigue0
hypertension0
arthralgia0
constipation0
myocardial infarction0
myocardial ischemia0

Target

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Uniprot ID:CP1A2_HUMAN
Synonyms:
CYPIA2
Cytochrome P450 1A2
P(3)450
P450 4
P450-P3
EC-Numbers:1.14.14.1
Organism:Homo sapiens
Human
PDB IDs:2HI4
Structure:
2HI4

Binding Affinities:

Ki: Kd:Ic 50:Ec50/Ic50:
----
----

References:

12642470
15860655
Automated screening with confirmation of mechanism-based inactivation of CYP3A4, CYP2C9, CYP2C19, CYP2D6, and CYP1A2 in pooled human liver microsomes.. Heng-Keang Lim; Nicholas DuczakJr; Linda Brougham; Michael Elliot; Krupa Patel; Kelvin Chan (2005) Drug metabolism and disposition: the biological fate of chemicals display abstract
A strategy is proposed to profile compounds for mechanism-based inactivation of CYP3A4, CYP2C19, CYP2C9, CYP2D6, and CYP1A2 based on an apparent partition ratio screen. Potent positives from the screen are confirmed by time- and concentration-dependent inactivation assays. Quasi-irreversible inhibitions are then differentiated from irreversible inactivations by oxidation with potassium ferricyanide and/or dialysis. The three-step screening procedure has been validated with acceptable accuracy and precision for detection and confirmation of mechanism-based inactivators in drug discovery. We report here the apparent partition ratios for 19 mechanism-based inactivators and four quasi-irreversible inhibitors obtained under the same experimental conditions. The apparent partition ratio screen was automated to provide throughput for determining structure-mechanism-based inactivation relationships. Information about reversibility can be used to assess potential toxicity mediated by covalent adducts, as well as the potential for pharmacokinetic drug-drug interactions. Direct comparison of known mechanism-based inactivators and quasi-irreversible inhibitors, based on our screening of apparent partition ratios, has identified ritonavir, mibefradil, and azamulin as highly effective mechanism-based inactivators; e.g., 1 mol of CYP3A4 was inactivated on turnover of about 2 mol of compound. Other mechanism-based inactivators we identified include bergamottin (CYP1A2 besides previously reported CYP3A4), troglitazone (CYP3A4), rosiglitazone (CYP3A4), and pioglitazone (CYP3A4). Comparison of the apparent partition ratios and inactivation clearance data for the three glitazones suggests that the chromane moiety on troglitazone contributes to its greater potency for mechanism-based inactivation.