Cheminformatic Tools and Databases for Pharmacology

session 75041 - Total of 3 hits - Display   hits per page:

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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
FLUOXETINE (has an active metabolite)

FLUOXETINE


ATC N06AB03
ATC N06CA03

NERVOUS SYSTEM
ANTIDEPRESSANT
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)
INHIBITION OF CNS NEURONAL UPTAKE OF SEROTONIN

ORAL

Cmax 178 NANOMOLAR

Tmax 7 HOUR

VD 1950 LITER (65 KILOGRAM)

PPB 94.5 PERCENT

HT 120 HOUR

SOLUBILITY 14 MILLIGRAM / MILLILITER

SODIUM-DEPENDENT SEROTONIN TRANSPORTER
POTASSIUM CHANNEL TREKS

PDB 3GWW (LEUCINE TRANSPORTER LEUT IN COMPLEX WITH S-FLUOXETINE)

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

Download experimental 3D coordinates of SFX with added hydrogens

SEROTONIN TRANSPORTER INHIBITOR CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
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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
FLUOXETINE (has an active metabolite)

FLUOXETINE


ATC N06AB03
ATC N06CA03

NERVOUS SYSTEM
ANTIDEPRESSANT
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)
INHIBITION OF CNS NEURONAL UPTAKE OF SEROTONIN

ORAL

Cmax 178 NANOMOLAR

Tmax 7 HOUR

VD 1950 LITER (65 KILOGRAM)

PPB 94.5 PERCENT

HT 120 HOUR

SOLUBILITY 14 MILLIGRAM / MILLILITER

SODIUM-DEPENDENT SEROTONIN TRANSPORTER
POTASSIUM CHANNEL TREKS

PDB 4MM8 (CRYSTAL STRUCTURE OF LEUBAT (DELTA13 MUTANT) IN COMPLEX WITH (R)-FLUOXETINE)

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

Download experimental 3D coordinates of RFX with added hydrogens

SEROTONIN TRANSPORTER INHIBITOR CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

3 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
NORFLUOXETINE (is an active metabolite)

NORFLUOXETINE


ATC N06AB03
ATC N06CA03

NERVOUS SYSTEM
ANTIDEPRESSANT
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)
INHIBITION OF CNS NEURONAL UPTAKE OF SEROTONIN

-

Cmax 559 NANOMOLAR

HT 240 HOUR

SODIUM-DEPENDENT SEROTONIN TRANSPORTER

PDB 4XDK (CRYSTAL STRUCTURE OF HUMAN TWO PORE DOMAIN POTASSIUM ION CHANNEL TREK2 (K2P10.1) IN COMPLEX WITH NORFLUOXETINE)

LIGAND CODE = 408 (link to the list of PDB complexes)

Download experimental 3D coordinates of 408 with added hydrogens

SEROTONIN TRANSPORTER INHIBITOR CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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