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
ARGATROBAN

ARGATROBAN


ATC B01AE03

BLOOD
ANTITHROMBOTIC
ANTICOAGULANTS
PLATELET AGGREGATION INHIBITORS
THROMBIN INHIBITOR (KI = 0.04 MICROMOLAR)

INJECTION INTRAVENOUS

VD 11.3 LITER (65 KILOGRAM)

PPB 54 PERCENT

Cl 20.1 LITER / HOUR (65 KILOGRAM)

HT 0.75 HOUR

THROMBIN

THROMBIN INHIBITOR CHEMBL204 THROMBIN P00734 PROTHROMBIN HOMO SAPIENS ENZYME PROTEASE SERINE PAS S1AEMA

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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
PRALIDOXIME

PRALIDOXIME


ATC V03AB04

VARIOUS
ANTIDOTES AGAINST ORGANOPHOSPHATE PESTICIDES
REACTIVATE CHOLINESTERASE WHICH HAS BEEN INACTIVATED BY PHOSPHORYLATION (ORGANOPHOSPHATES INACTIVATE ACETYLCHOLINESTERASE BY REACTING COVALENTLY WITH THE ACTIVE CENTER SERINE)

ORAL INJECTION INTRAMUSCULAR

Cmax 29.1 MICROMOLAR

Tmax 0.26 HOUR

VD 107.2 LITER (65 KILOGRAM)

PPB 0 PERCENT

Cl 24.7 LITER / HOUR (EQN)

HT 3 HOUR

SOLUBILITY SOLUBLE IN WATER

CHOLINESTERASE

ACETYLCHOLINESTERASE ACTIVATOR CHEMBL220 ACETYLCHOLINESTERASE P22303 ACETYLCHOLINESTERASE HOMO SAPIENS ENZYME HYDROLASEEMA

ANSM (in French)

Inxight Drugs
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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