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
CHLORPHENTERMINE DISCONTINUED

CHLORPHENTERMINE

ANTIANOREXIC
APPETITE DEPRESSANTS
SYMPATHOMIMETICS
INCREASES EXTRACELLULAR LEVELS OF DOPAMINE
POLYPHARMACOLOGY

ORAL

SEROTONIN TRANSPORTER SUBSTRATE CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06EMA

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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
TIROFIBAN

TIROFIBAN


ATC B01AC17

BLOOD
PLATELET AGGREGATION INHIBITOR
ANTITHROMBOTIC
ANTIANGINAL
FIBRINOLYTIC AGENTS

INJECTION INTRAVENOUS

VD 32 LITER

PPB 65 PERCENT

Cl 15.8 LITER / HOUR

HT 2 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

PLATELET GLYCOPROTEIN (PG) IIB/IIIA

PDB 2VDM (RE-REFINEMENT OF INTEGRIN ALPHAIIBBETA3 HEADPIECE BOUND TO ANTAGONIST TIROFIBAN)

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

Download experimental 3D coordinates of AGG with added hydrogens

INTEGRIN ALPHA-IIB/BETA-3 INHIBITOR CHEMBL2093869 INTEGRIN ALPHA-IIB/BETA-3 P05106 INTEGRIN BETA-3 HOMO SAPIENS MEMBRANE RECEPTOREMA

ANSM (in French)

Inxight Drugs
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SIDER side effects

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ChEMBL
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DrugBank



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