Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
LEUCOMETHYLENE BLUE (is an active metabolite)

LEUCOMETHYLENE BLUE


ATC V03AB17
ATC V04CG05

TREATMENT OF METHEMOGLOBINEMIA
AN OXIDATION-REDUCTION AGENT
PROMOTES A NON-ENYZMATIC REDOX CONVERSION OF METHB TO HEMOGLOBIN
CONVERTED INTO LEUCOMETHYLENE BLUE (LMB) BY NADPH REDUCTASE

- HEMOGLOBIN IRON

More at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
METHYLENE BLUE (has an active metabolite)

METHYLENE BLUE


ATC V03AB17
ATC V04CG05

TREATMENT OF METHEMOGLOBINEMIA
AN OXIDATION-REDUCTION AGENT
PROMOTES A NON-ENYZMATIC REDOX CONVERSION OF METHB TO HEMOGLOBIN
CONVERTED INTO LEUCOMETHYLENE BLUE (LMB) BY NADPH REDUCTASE

INTRAVENOUS

Cmax 10.3 MICROMOLAR

VD 255 LITER

PPB 94 PERCENT

HT 24 HOUR

SOLUBILITY SOLUBLE IN WATER

NADPH REDUCTASE

PDB 5DLP (ACETYCHOLINESTERASE METHYLENE BLUE NO PEG)

LIGAND CODE = MBT (link to the list of PDB complexes)

Download experimental 3D coordinates of MBT with added hydrogens

IRONANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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