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

Reverse transcriptase,RNaseH UNIPROT Q72547 pol

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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