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
EMTRICITABINE

EMTRICITABINE


ATC J05AF09
ATC J05AR06
ATC J05AR08
ATC J05AR09
ATC J05AR17
ATC J05AR19
ATC J05AR18
ATC J05AR20
ATC J05AR22
ATC J05AR03

ANTIINFECTIVES
ANTIVIRAL
HIV-1 REVERSE TRANSCRIPTASE INHIBITOR

ORAL

Cmax 7.28 MICROMOLAR

Tmax 1.5 HOUR

F 75 PERCENT

VD 261 LITER (EQN)

PPB 4 PERCENT

Cl 18.1 LITER / HOUR

HT 10 HOUR

SOLUBILITY 112 MILLIGRAM / MILLILITER IN WATER

HIV-1 REVERSE TRANSCRIPTASE

PDB 2NO6 (C4S DCK VARIANT OF DCK IN COMPLEX WITH FTC+ADP)

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

Download experimental 3D coordinates of ETV with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (in French)

Dailymed
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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