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
DESIPRAMINE

DESIPRAMINE


ATC N06AA01

NERVOUS SYSTEM
ANTIDEPRESSANT
ADRENERGIC REUPTAKE INHIBITORS
NOREPINEPHRINE REUPTAKE INHIBITORS

ORAL

VD 975 LITER (65 KILOGRAM)

PPB 84 PERCENT

Cl 42.9 LITER / HOUR (65 KILOGRAM)

HT 22 HOUR

NORADRENALINE TRANSPORTER
SEROTONIN TRANSPORTER

PDB 2QB4 (CRYSTAL STRUCTURE ANALYSIS OF LEUT COMPLEXED WITH L-LEUCINE, SODIUM AND DESIPRAMINE)

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

Download experimental 3D coordinates of DSM with added hydrogens

NOREPINEPHRINE TRANSPORTER INHIBITOR CHEMBL222 NOREPINEPHRINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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