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
SERTRALINE

SERTRALINE


ATC N06AB06

NERVOUS SYSTEM
ANTIDEPRESSANT
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)

ORAL

Cmax 464 NANOMOLAR

Tmax 6.4 HOUR

PPB 98 PERCENT

HT 26 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

SEROTONIN TRANSPORTER

PDB 6F6N (CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH SERTRALINE)

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

Download experimental 3D coordinates of SRE with added hydrogens

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

ANSM (in French)

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Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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